Program PWSCF v.5.1.1 starts on 9Oct2015 at 16: 3:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 28 9 739 552 106 Max 35 29 10 741 562 108 Sum 1657 1365 457 35541 26713 5127 bravais-lattice index = 14 lattice parameter (alat) = 8.0597 a.u. unit-cell volume = 360.9853 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.059708 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.650601 celldm(5)= -0.203041 celldm(6)= -0.146358 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.146358 0.989232 0.000000 ) a(3) = ( -0.203041 -0.687724 0.697001 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.147951 0.437288 ) b(2) = ( 0.000000 1.010885 0.997430 ) b(3) = ( 0.000000 0.000000 1.434718 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 196 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1793397), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3586794), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.5380192), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.7173589), wk = 0.0026042 k( 6) = ( 0.0000000 0.1263607 0.1246787), wk = 0.0052083 k( 7) = ( 0.0000000 0.1263607 0.3040184), wk = 0.0052083 k( 8) = ( 0.0000000 0.1263607 0.4833582), wk = 0.0052083 k( 9) = ( 0.0000000 0.1263607 0.6626979), wk = 0.0052083 k( 10) = ( 0.0000000 0.1263607 -0.5926802), wk = 0.0052083 k( 11) = ( 0.0000000 0.1263607 -0.4133404), wk = 0.0052083 k( 12) = ( 0.0000000 0.1263607 -0.2340007), wk = 0.0052083 k( 13) = ( 0.0000000 0.1263607 -0.0546610), wk = 0.0052083 k( 14) = ( 0.0000000 0.2527214 0.2493574), wk = 0.0052083 k( 15) = ( 0.0000000 0.2527214 0.4286972), wk = 0.0052083 k( 16) = ( 0.0000000 0.2527214 0.6080369), wk = 0.0052083 k( 17) = ( 0.0000000 0.2527214 0.7873766), wk = 0.0052083 k( 18) = ( 0.0000000 0.2527214 -0.4680014), wk = 0.0052083 k( 19) = ( 0.0000000 0.2527214 -0.2886617), wk = 0.0052083 k( 20) = ( 0.0000000 0.2527214 -0.1093220), wk = 0.0052083 k( 21) = ( 0.0000000 0.2527214 0.0700177), wk = 0.0052083 k( 22) = ( 0.0000000 0.3790821 0.3740362), wk = 0.0052083 k( 23) = ( 0.0000000 0.3790821 0.5533759), wk = 0.0052083 k( 24) = ( 0.0000000 0.3790821 0.7327156), wk = 0.0052083 k( 25) = ( 0.0000000 0.3790821 0.9120553), wk = 0.0052083 k( 26) = ( 0.0000000 0.3790821 -0.3433227), wk = 0.0052083 k( 27) = ( 0.0000000 0.3790821 -0.1639830), wk = 0.0052083 k( 28) = ( 0.0000000 0.3790821 0.0153567), wk = 0.0052083 k( 29) = ( 0.0000000 0.3790821 0.1946964), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5054427 -0.4987149), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5054427 -0.3193751), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5054427 -0.1400354), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5054427 0.0393043), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5054427 -1.2160737), wk = 0.0026042 k( 35) = ( 0.1666667 0.0246585 0.0728813), wk = 0.0052083 k( 36) = ( 0.1666667 0.0246585 0.2522211), wk = 0.0052083 k( 37) = ( 0.1666667 0.0246585 0.4315608), wk = 0.0052083 k( 38) = ( 0.1666667 0.0246585 0.6109005), wk = 0.0052083 k( 39) = ( 0.1666667 0.0246585 -0.6444775), wk = 0.0052083 k( 40) = ( 0.1666667 0.0246585 -0.4651378), wk = 0.0052083 k( 41) = ( 0.1666667 0.0246585 -0.2857981), wk = 0.0052083 k( 42) = ( 0.1666667 0.0246585 -0.1064584), wk = 0.0052083 k( 43) = ( 0.1666667 0.1510191 0.1975601), wk = 0.0052083 k( 44) = ( 0.1666667 0.1510191 0.3768998), wk = 0.0052083 k( 45) = ( 0.1666667 0.1510191 0.5562395), wk = 0.0052083 k( 46) = ( 0.1666667 0.1510191 0.7355792), wk = 0.0052083 k( 47) = ( 0.1666667 0.1510191 -0.5197988), wk = 0.0052083 k( 48) = ( 0.1666667 0.1510191 -0.3404591), wk = 0.0052083 k( 49) = ( 0.1666667 0.1510191 -0.1611194), wk = 0.0052083 k( 50) = ( 0.1666667 0.1510191 0.0182203), wk = 0.0052083 k( 51) = ( 0.1666667 0.2773798 0.3222388), wk = 0.0052083 k( 52) = ( 0.1666667 0.2773798 0.5015785), wk = 0.0052083 k( 53) = ( 0.1666667 0.2773798 0.6809182), wk = 0.0052083 k( 54) = ( 0.1666667 0.2773798 0.8602579), wk = 0.0052083 k( 55) = ( 0.1666667 0.2773798 -0.3951201), wk = 0.0052083 k( 56) = ( 0.1666667 0.2773798 -0.2157804), wk = 0.0052083 k( 57) = ( 0.1666667 0.2773798 -0.0364407), wk = 0.0052083 k( 58) = ( 0.1666667 0.2773798 0.1428991), wk = 0.0052083 k( 59) = ( 0.1666667 0.4037405 0.4469175), wk = 0.0052083 k( 60) = ( 0.1666667 0.4037405 0.6262572), wk = 0.0052083 k( 61) = ( 0.1666667 0.4037405 0.8055969), wk = 0.0052083 k( 62) = ( 0.1666667 0.4037405 0.9849366), wk = 0.0052083 k( 63) = ( 0.1666667 0.4037405 -0.2704414), wk = 0.0052083 k( 64) = ( 0.1666667 0.4037405 -0.0911017), wk = 0.0052083 k( 65) = ( 0.1666667 0.4037405 0.0882380), wk = 0.0052083 k( 66) = ( 0.1666667 0.4037405 0.2675778), wk = 0.0052083 k( 67) = ( 0.1666667 -0.4807843 -0.4258335), wk = 0.0052083 k( 68) = ( 0.1666667 -0.4807843 -0.2464938), wk = 0.0052083 k( 69) = ( 0.1666667 -0.4807843 -0.0671541), wk = 0.0052083 k( 70) = ( 0.1666667 -0.4807843 0.1121856), wk = 0.0052083 k( 71) = ( 0.1666667 -0.4807843 -1.1431924), wk = 0.0052083 k( 72) = ( 0.1666667 -0.4807843 -0.9638527), wk = 0.0052083 k( 73) = ( 0.1666667 -0.4807843 -0.7845130), wk = 0.0052083 k( 74) = ( 0.1666667 -0.4807843 -0.6051733), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3544236 -0.3011548), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3544236 -0.1218151), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3544236 0.0575246), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3544236 0.2368643), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3544236 -1.0185137), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3544236 -0.8391740), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3544236 -0.6598343), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3544236 -0.4804945), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2280629 -0.1764761), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2280629 0.0028636), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2280629 0.1822033), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2280629 0.3615431), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2280629 -0.8938350), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2280629 -0.7144953), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2280629 -0.5351555), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2280629 -0.3558158), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1017022 -0.0517974), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1017022 0.1275423), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1017022 0.3068821), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1017022 0.4862218), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1017022 -0.7691563), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1017022 -0.5898165), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1017022 -0.4104768), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1017022 -0.2311371), wk = 0.0052083 k( 99) = ( 0.3333333 0.0493169 0.1457627), wk = 0.0052083 k( 100) = ( 0.3333333 0.0493169 0.3251024), wk = 0.0052083 k( 101) = ( 0.3333333 0.0493169 0.5044421), wk = 0.0052083 k( 102) = ( 0.3333333 0.0493169 0.6837818), wk = 0.0052083 k( 103) = ( 0.3333333 0.0493169 -0.5715962), wk = 0.0052083 k( 104) = ( 0.3333333 0.0493169 -0.3922565), wk = 0.0052083 k( 105) = ( 0.3333333 0.0493169 -0.2129168), wk = 0.0052083 k( 106) = ( 0.3333333 0.0493169 -0.0335770), wk = 0.0052083 k( 107) = ( 0.3333333 0.1756776 0.2704414), wk = 0.0052083 k( 108) = ( 0.3333333 0.1756776 0.4497811), wk = 0.0052083 k( 109) = ( 0.3333333 0.1756776 0.6291208), wk = 0.0052083 k( 110) = ( 0.3333333 0.1756776 0.8084605), wk = 0.0052083 k( 111) = ( 0.3333333 0.1756776 -0.4469175), wk = 0.0052083 k( 112) = ( 0.3333333 0.1756776 -0.2675778), wk = 0.0052083 k( 113) = ( 0.3333333 0.1756776 -0.0882380), wk = 0.0052083 k( 114) = ( 0.3333333 0.1756776 0.0911017), wk = 0.0052083 k( 115) = ( 0.3333333 0.3020383 0.3951201), wk = 0.0052083 k( 116) = ( 0.3333333 0.3020383 0.5744598), wk = 0.0052083 k( 117) = ( 0.3333333 0.3020383 0.7537995), wk = 0.0052083 k( 118) = ( 0.3333333 0.3020383 0.9331393), wk = 0.0052083 k( 119) = ( 0.3333333 0.3020383 -0.3222388), wk = 0.0052083 k( 120) = ( 0.3333333 0.3020383 -0.1428991), wk = 0.0052083 k( 121) = ( 0.3333333 0.3020383 0.0364407), wk = 0.0052083 k( 122) = ( 0.3333333 0.3020383 0.2157804), wk = 0.0052083 k( 123) = ( 0.3333333 0.4283990 0.5197988), wk = 0.0052083 k( 124) = ( 0.3333333 0.4283990 0.6991385), wk = 0.0052083 k( 125) = ( 0.3333333 0.4283990 0.8784783), wk = 0.0052083 k( 126) = ( 0.3333333 0.4283990 1.0578180), wk = 0.0052083 k( 127) = ( 0.3333333 0.4283990 -0.1975601), wk = 0.0052083 k( 128) = ( 0.3333333 0.4283990 -0.0182203), wk = 0.0052083 k( 129) = ( 0.3333333 0.4283990 0.1611194), wk = 0.0052083 k( 130) = ( 0.3333333 0.4283990 0.3404591), wk = 0.0052083 k( 131) = ( 0.3333333 -0.4561258 -0.3529522), wk = 0.0052083 k( 132) = ( 0.3333333 -0.4561258 -0.1736125), wk = 0.0052083 k( 133) = ( 0.3333333 -0.4561258 0.0057272), wk = 0.0052083 k( 134) = ( 0.3333333 -0.4561258 0.1850670), wk = 0.0052083 k( 135) = ( 0.3333333 -0.4561258 -1.0703111), wk = 0.0052083 k( 136) = ( 0.3333333 -0.4561258 -0.8909714), wk = 0.0052083 k( 137) = ( 0.3333333 -0.4561258 -0.7116316), wk = 0.0052083 k( 138) = ( 0.3333333 -0.4561258 -0.5322919), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3297651 -0.2282735), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3297651 -0.0489338), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3297651 0.1304060), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3297651 0.3097457), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3297651 -0.9456324), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3297651 -0.7662926), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3297651 -0.5869529), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3297651 -0.4076132), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2034044 -0.1035948), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2034044 0.0757450), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2034044 0.2550847), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2034044 0.4344244), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2034044 -0.8209536), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2034044 -0.6416139), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2034044 -0.4622742), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2034044 -0.2829345), wk = 0.0052083 k( 155) = ( 0.3333333 -0.0770438 0.0210840), wk = 0.0052083 k( 156) = ( 0.3333333 -0.0770438 0.2004237), wk = 0.0052083 k( 157) = ( 0.3333333 -0.0770438 0.3797634), wk = 0.0052083 k( 158) = ( 0.3333333 -0.0770438 0.5591031), wk = 0.0052083 k( 159) = ( 0.3333333 -0.0770438 -0.6962749), wk = 0.0052083 k( 160) = ( 0.3333333 -0.0770438 -0.5169352), wk = 0.0052083 k( 161) = ( 0.3333333 -0.0770438 -0.3375955), wk = 0.0052083 k( 162) = ( 0.3333333 -0.0770438 -0.1582558), wk = 0.0052083 k( 163) = ( -0.5000000 -0.0739754 -0.2186440), wk = 0.0026042 k( 164) = ( -0.5000000 -0.0739754 -0.0393043), wk = 0.0052083 k( 165) = ( -0.5000000 -0.0739754 0.1400354), wk = 0.0052083 k( 166) = ( -0.5000000 -0.0739754 0.3193751), wk = 0.0052083 k( 167) = ( -0.5000000 -0.0739754 -0.9360029), wk = 0.0026042 k( 168) = ( -0.5000000 0.0523853 -0.0939653), wk = 0.0052083 k( 169) = ( -0.5000000 0.0523853 0.0853744), wk = 0.0052083 k( 170) = ( -0.5000000 0.0523853 0.2647141), wk = 0.0052083 k( 171) = ( -0.5000000 0.0523853 0.4440539), wk = 0.0052083 k( 172) = ( -0.5000000 0.0523853 -0.8113242), wk = 0.0052083 k( 173) = ( -0.5000000 0.0523853 -0.6319844), wk = 0.0052083 k( 174) = ( -0.5000000 0.0523853 -0.4526447), wk = 0.0052083 k( 175) = ( -0.5000000 0.0523853 -0.2733050), wk = 0.0052083 k( 176) = ( -0.5000000 0.1787460 0.0307134), wk = 0.0052083 k( 177) = ( -0.5000000 0.1787460 0.2100531), wk = 0.0052083 k( 178) = ( -0.5000000 0.1787460 0.3893929), wk = 0.0052083 k( 179) = ( -0.5000000 0.1787460 0.5687326), wk = 0.0052083 k( 180) = ( -0.5000000 0.1787460 -0.6866455), wk = 0.0052083 k( 181) = ( -0.5000000 0.1787460 -0.5073057), wk = 0.0052083 k( 182) = ( -0.5000000 0.1787460 -0.3279660), wk = 0.0052083 k( 183) = ( -0.5000000 0.1787460 -0.1486263), wk = 0.0052083 k( 184) = ( -0.5000000 0.3051067 0.1553921), wk = 0.0052083 k( 185) = ( -0.5000000 0.3051067 0.3347319), wk = 0.0052083 k( 186) = ( -0.5000000 0.3051067 0.5140716), wk = 0.0052083 k( 187) = ( -0.5000000 0.3051067 0.6934113), wk = 0.0052083 k( 188) = ( -0.5000000 0.3051067 -0.5619667), wk = 0.0052083 k( 189) = ( -0.5000000 0.3051067 -0.3826270), wk = 0.0052083 k( 190) = ( -0.5000000 0.3051067 -0.2032873), wk = 0.0052083 k( 191) = ( -0.5000000 0.3051067 -0.0239476), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5794181 -0.7173589), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5794181 -0.5380192), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5794181 -0.3586794), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5794181 -0.1793397), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5794181 -1.4347178), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0052083 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0052083 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0052083 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0052083 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0052083 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0052083 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0052083 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0052083 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0052083 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0052083 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0052083 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0052083 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0052083 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0052083 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0052083 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0052083 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0052083 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0052083 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0052083 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0052083 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0052083 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0052083 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0052083 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0026042 k( 35) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0052083 k( 36) = ( 0.1666667 0.0000000 0.1250000), wk = 0.0052083 k( 37) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0052083 k( 38) = ( 0.1666667 0.0000000 0.3750000), wk = 0.0052083 k( 39) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0052083 k( 40) = ( 0.1666667 0.0000000 -0.3750000), wk = 0.0052083 k( 41) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0052083 k( 42) = ( 0.1666667 0.0000000 -0.1250000), wk = 0.0052083 k( 43) = ( 0.1666667 0.1250000 -0.0000000), wk = 0.0052083 k( 44) = ( 0.1666667 0.1250000 0.1250000), wk = 0.0052083 k( 45) = ( 0.1666667 0.1250000 0.2500000), wk = 0.0052083 k( 46) = ( 0.1666667 0.1250000 0.3750000), wk = 0.0052083 k( 47) = ( 0.1666667 0.1250000 -0.5000000), wk = 0.0052083 k( 48) = ( 0.1666667 0.1250000 -0.3750000), wk = 0.0052083 k( 49) = ( 0.1666667 0.1250000 -0.2500000), wk = 0.0052083 k( 50) = ( 0.1666667 0.1250000 -0.1250000), wk = 0.0052083 k( 51) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0052083 k( 52) = ( 0.1666667 0.2500000 0.1250000), wk = 0.0052083 k( 53) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0052083 k( 54) = ( 0.1666667 0.2500000 0.3750000), wk = 0.0052083 k( 55) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0052083 k( 56) = ( 0.1666667 0.2500000 -0.3750000), wk = 0.0052083 k( 57) = ( 0.1666667 0.2500000 -0.2500000), wk = 0.0052083 k( 58) = ( 0.1666667 0.2500000 -0.1250000), wk = 0.0052083 k( 59) = ( 0.1666667 0.3750000 -0.0000000), wk = 0.0052083 k( 60) = ( 0.1666667 0.3750000 0.1250000), wk = 0.0052083 k( 61) = ( 0.1666667 0.3750000 0.2500000), wk = 0.0052083 k( 62) = ( 0.1666667 0.3750000 0.3750000), wk = 0.0052083 k( 63) = ( 0.1666667 0.3750000 -0.5000000), wk = 0.0052083 k( 64) = ( 0.1666667 0.3750000 -0.3750000), wk = 0.0052083 k( 65) = ( 0.1666667 0.3750000 -0.2500000), wk = 0.0052083 k( 66) = ( 0.1666667 0.3750000 -0.1250000), wk = 0.0052083 k( 67) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0052083 k( 68) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0052083 k( 69) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0052083 k( 70) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0052083 k( 71) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0052083 k( 72) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0052083 k( 73) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0052083 k( 74) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3750000 0.0000000), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3750000 0.1250000), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3750000 0.2500000), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3750000 0.3750000), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3750000 -0.5000000), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3750000 -0.3750000), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3750000 -0.2500000), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3750000 -0.1250000), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2500000 0.1250000), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2500000 0.2500000), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2500000 0.3750000), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2500000 -0.5000000), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2500000 -0.3750000), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2500000 -0.2500000), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2500000 -0.1250000), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1250000 0.0000000), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1250000 0.1250000), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1250000 0.2500000), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1250000 0.3750000), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1250000 -0.5000000), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1250000 -0.3750000), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1250000 -0.2500000), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1250000 -0.1250000), wk = 0.0052083 k( 99) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0052083 k( 100) = ( 0.3333333 0.0000000 0.1250000), wk = 0.0052083 k( 101) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0052083 k( 102) = ( 0.3333333 0.0000000 0.3750000), wk = 0.0052083 k( 103) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0052083 k( 104) = ( 0.3333333 0.0000000 -0.3750000), wk = 0.0052083 k( 105) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0052083 k( 106) = ( 0.3333333 0.0000000 -0.1250000), wk = 0.0052083 k( 107) = ( 0.3333333 0.1250000 0.0000000), wk = 0.0052083 k( 108) = ( 0.3333333 0.1250000 0.1250000), wk = 0.0052083 k( 109) = ( 0.3333333 0.1250000 0.2500000), wk = 0.0052083 k( 110) = ( 0.3333333 0.1250000 0.3750000), wk = 0.0052083 k( 111) = ( 0.3333333 0.1250000 -0.5000000), wk = 0.0052083 k( 112) = ( 0.3333333 0.1250000 -0.3750000), wk = 0.0052083 k( 113) = ( 0.3333333 0.1250000 -0.2500000), wk = 0.0052083 k( 114) = ( 0.3333333 0.1250000 -0.1250000), wk = 0.0052083 k( 115) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0052083 k( 116) = ( 0.3333333 0.2500000 0.1250000), wk = 0.0052083 k( 117) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0052083 k( 118) = ( 0.3333333 0.2500000 0.3750000), wk = 0.0052083 k( 119) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0052083 k( 120) = ( 0.3333333 0.2500000 -0.3750000), wk = 0.0052083 k( 121) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0052083 k( 122) = ( 0.3333333 0.2500000 -0.1250000), wk = 0.0052083 k( 123) = ( 0.3333333 0.3750000 0.0000000), wk = 0.0052083 k( 124) = ( 0.3333333 0.3750000 0.1250000), wk = 0.0052083 k( 125) = ( 0.3333333 0.3750000 0.2500000), wk = 0.0052083 k( 126) = ( 0.3333333 0.3750000 0.3750000), wk = 0.0052083 k( 127) = ( 0.3333333 0.3750000 -0.5000000), wk = 0.0052083 k( 128) = ( 0.3333333 0.3750000 -0.3750000), wk = 0.0052083 k( 129) = ( 0.3333333 0.3750000 -0.2500000), wk = 0.0052083 k( 130) = ( 0.3333333 0.3750000 -0.1250000), wk = 0.0052083 k( 131) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0052083 k( 132) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0052083 k( 133) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0052083 k( 134) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0052083 k( 135) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0052083 k( 136) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0052083 k( 137) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0052083 k( 138) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3750000 0.0000000), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3750000 0.1250000), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3750000 0.2500000), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3750000 0.3750000), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3750000 -0.5000000), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3750000 -0.3750000), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3750000 -0.2500000), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3750000 -0.1250000), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2500000 0.1250000), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2500000 0.2500000), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2500000 0.3750000), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2500000 -0.5000000), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2500000 -0.3750000), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2500000 -0.2500000), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2500000 -0.1250000), wk = 0.0052083 k( 155) = ( 0.3333333 -0.1250000 0.0000000), wk = 0.0052083 k( 156) = ( 0.3333333 -0.1250000 0.1250000), wk = 0.0052083 k( 157) = ( 0.3333333 -0.1250000 0.2500000), wk = 0.0052083 k( 158) = ( 0.3333333 -0.1250000 0.3750000), wk = 0.0052083 k( 159) = ( 0.3333333 -0.1250000 -0.5000000), wk = 0.0052083 k( 160) = ( 0.3333333 -0.1250000 -0.3750000), wk = 0.0052083 k( 161) = ( 0.3333333 -0.1250000 -0.2500000), wk = 0.0052083 k( 162) = ( 0.3333333 -0.1250000 -0.1250000), wk = 0.0052083 k( 163) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0026042 k( 164) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0052083 k( 165) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0052083 k( 166) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0052083 k( 167) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0026042 k( 168) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0052083 k( 169) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0052083 k( 170) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0052083 k( 171) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0052083 k( 172) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0052083 k( 173) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0052083 k( 174) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0052083 k( 175) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0052083 k( 176) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0052083 k( 177) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0052083 k( 178) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0052083 k( 179) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0052083 k( 180) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0052083 k( 181) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0052083 k( 182) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0052083 k( 183) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0052083 k( 184) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0052083 k( 185) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0052083 k( 186) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0052083 k( 187) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0052083 k( 188) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0052083 k( 189) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0052083 k( 190) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0052083 k( 191) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0026042 Dense grid: 35541 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 26713 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 146, 34) NL pseudopotentials 0.06 Mb ( 73, 56) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 740) G-vector shells 0.01 Mb ( 656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 146, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.06 Mb ( 56, 2, 34) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 25.99370, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 375.2 secs per-process dynamical memory: 34.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 408.2 secs total energy = -182.51685013 Ry Harris-Foulkes estimate = -182.68394696 Ry estimated scf accuracy < 0.43792725 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 1.5 total cpu time spent up to now is 427.2 secs total energy = -182.52900219 Ry Harris-Foulkes estimate = -182.55768285 Ry estimated scf accuracy < 0.07576964 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 3.4 total cpu time spent up to now is 454.8 secs total energy = -182.55418726 Ry Harris-Foulkes estimate = -182.57191697 Ry estimated scf accuracy < 0.03671099 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.1 total cpu time spent up to now is 478.2 secs total energy = -182.55882584 Ry Harris-Foulkes estimate = -182.56878064 Ry estimated scf accuracy < 0.02072346 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.97E-05, avg # of iterations = 3.7 total cpu time spent up to now is 500.0 secs total energy = -182.56365175 Ry Harris-Foulkes estimate = -182.56457421 Ry estimated scf accuracy < 0.00303664 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 3.2 total cpu time spent up to now is 524.2 secs total energy = -182.56411875 Ry Harris-Foulkes estimate = -182.56428895 Ry estimated scf accuracy < 0.00044455 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 3.8 total cpu time spent up to now is 549.8 secs total energy = -182.56431762 Ry Harris-Foulkes estimate = -182.56431806 Ry estimated scf accuracy < 0.00002438 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-08, avg # of iterations = 3.1 total cpu time spent up to now is 571.8 secs total energy = -182.56432175 Ry Harris-Foulkes estimate = -182.56432495 Ry estimated scf accuracy < 0.00001232 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.74E-08, avg # of iterations = 2.1 total cpu time spent up to now is 590.9 secs total energy = -182.56432207 Ry Harris-Foulkes estimate = -182.56432287 Ry estimated scf accuracy < 0.00000220 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-09, avg # of iterations = 3.2 total cpu time spent up to now is 615.8 secs total energy = -182.56432303 Ry Harris-Foulkes estimate = -182.56432308 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.60E-10, avg # of iterations = 1.9 total cpu time spent up to now is 634.0 secs total energy = -182.56432303 Ry Harris-Foulkes estimate = -182.56432305 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 657.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3345 PWs) bands (ev): -47.5324 -47.5324 -22.3677 -22.3677 -19.5836 -19.5836 -19.4160 -19.4160 -19.3889 -19.3889 -17.6371 -17.6371 -7.6970 -7.6970 -4.6774 -4.6774 -4.2173 -4.2173 -3.9978 -3.9978 -0.0313 -0.0313 0.7887 0.7887 1.5535 1.5535 4.9839 4.9839 8.0933 8.0933 12.6539 12.6539 14.1630 14.5742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1793 ( 3353 PWs) bands (ev): -47.5322 -47.5322 -22.3587 -22.3586 -19.5832 -19.5806 -19.4139 -19.4121 -19.3932 -19.3887 -17.6527 -17.6524 -7.6741 -7.6740 -4.7578 -4.7540 -4.2245 -4.2145 -3.9953 -3.9839 -0.0828 -0.0825 0.7360 0.7391 1.6393 1.6445 4.9231 4.9241 8.3899 8.3919 12.7017 12.7058 13.9596 13.9622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3587 ( 3356 PWs) bands (ev): -47.5316 -47.5316 -22.3337 -22.3335 -19.5876 -19.5811 -19.4169 -19.4148 -19.3982 -19.3911 -17.6741 -17.6737 -7.6328 -7.6327 -4.8562 -4.8522 -4.3451 -4.3423 -3.9350 -3.9277 -0.2364 -0.2356 0.6777 0.6811 1.8208 1.8271 4.8190 4.8202 9.1639 9.1668 12.7243 12.7310 13.5806 13.5840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5380 ( 3344 PWs) bands (ev): -47.5310 -47.5310 -22.3038 -22.3037 -19.6004 -19.5937 -19.4351 -19.4307 -19.3986 -19.3945 -17.6724 -17.6720 -7.6116 -7.6115 -4.9005 -4.8978 -4.4494 -4.4483 -3.9322 -3.9283 -0.4281 -0.4270 0.6897 0.6921 1.9816 1.9857 4.7613 4.7621 10.1459 10.1485 12.5424 12.5454 12.7950 12.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7174 ( 3354 PWs) bands (ev): -47.5308 -47.5308 -22.2899 -22.2899 -19.6064 -19.6064 -19.4427 -19.4427 -19.3974 -19.3974 -17.6650 -17.6650 -7.6085 -7.6085 -4.9144 -4.9144 -4.4707 -4.4707 -3.9505 -3.9505 -0.5160 -0.5160 0.7110 0.7110 2.0463 2.0463 4.7489 4.7489 10.7746 10.7746 12.1483 12.1483 12.5679 12.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1264 0.1247 ( 3360 PWs) bands (ev): -47.5322 -47.5322 -22.3594 -22.3593 -19.5843 -19.5823 -19.4163 -19.4148 -19.3913 -19.3878 -17.6451 -17.6451 -7.7113 -7.7112 -4.6487 -4.6487 -4.3032 -4.2932 -4.0141 -4.0032 -0.0789 -0.0784 0.8261 0.8268 1.6243 1.6253 4.9154 4.9164 8.3367 8.3382 12.4877 12.4883 14.3485 14.3488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1264 0.3040 ( 3359 PWs) bands (ev): -47.5316 -47.5316 -22.3399 -22.3398 -19.5852 -19.5805 -19.4155 -19.4135 -19.3952 -19.3893 -17.6631 -17.6629 -7.6863 -7.6862 -4.7203 -4.7163 -4.4181 -4.4126 -3.9851 -3.9758 -0.2157 -0.2151 0.8229 0.8249 1.7623 1.7660 4.7600 4.7614 8.9902 8.9924 12.4965 12.4996 13.9501 13.9548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1264 0.4834 ( 3336 PWs) bands (ev): -47.5311 -47.5311 -22.3124 -22.3122 -19.5937 -19.5869 -19.4272 -19.4228 -19.3964 -19.3921 -17.6730 -17.6727 -7.6541 -7.6539 -4.8475 -4.8436 -4.4689 -4.4676 -3.9560 -3.9504 -0.3789 -0.3783 0.7971 0.7983 1.9226 1.9256 4.6876 4.6893 9.9449 9.9472 12.4335 12.4373 13.0476 13.0498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1264 0.6627 ( 3349 PWs) bands (ev): -47.5308 -47.5308 -22.2929 -22.2928 -19.6046 -19.6004 -19.4415 -19.4367 -19.3967 -19.3953 -17.6690 -17.6686 -7.6352 -7.6351 -4.9008 -4.8989 -4.4720 -4.4702 -3.9627 -3.9601 -0.4800 -0.4787 0.7616 0.7629 2.0291 2.0296 4.7246 4.7264 10.7727 10.7745 12.1324 12.1352 12.4842 12.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1264-0.5927 ( 3336 PWs) bands (ev): -47.5310 -47.5310 -22.2978 -22.2977 -19.6037 -19.5974 -19.4399 -19.4341 -19.3979 -19.3937 -17.6764 -17.6757 -7.6212 -7.6210 -4.8986 -4.8966 -4.4509 -4.4478 -3.9371 -3.9341 -0.4277 -0.4252 0.6791 0.6829 2.0308 2.0352 4.8174 4.8191 10.4248 10.4273 12.2374 12.2395 12.5617 12.5635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1264-0.4133 ( 3339 PWs) bands (ev): -47.5315 -47.5315 -22.3240 -22.3238 -19.5903 -19.5822 -19.4215 -19.4172 -19.3977 -19.3907 -17.6910 -17.6903 -7.6179 -7.6178 -4.9137 -4.9104 -4.3336 -4.3324 -3.8980 -3.8930 -0.2419 -0.2391 0.5921 0.5970 1.9175 1.9246 4.9185 4.9199 9.4703 9.4735 12.4123 12.4182 12.9777 12.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1264-0.2340 ( 3356 PWs) bands (ev): -47.5321 -47.5321 -22.3514 -22.3512 -19.5812 -19.5774 -19.4104 -19.4081 -19.3941 -19.3882 -17.6812 -17.6807 -7.6474 -7.6473 -4.8868 -4.8828 -4.1573 -4.1525 -3.9407 -3.9329 -0.0636 -0.0625 0.6044 0.6086 1.7432 1.7507 5.0045 5.0054 8.6386 8.6414 12.5065 12.5133 13.3300 13.3352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1264-0.0547 ( 3350 PWs) bands (ev): -47.5324 -47.5324 -22.3641 -22.3641 -19.5820 -19.5817 -19.4142 -19.4136 -19.3884 -19.3883 -17.6527 -17.6523 -7.6946 -7.6945 -4.7633 -4.7596 -4.1182 -4.1137 -4.0172 -4.0171 -0.0129 -0.0129 0.7295 0.7327 1.6129 1.6181 5.0230 5.0230 8.2065 8.2080 12.5175 12.5210 13.7132 13.7166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2527 0.2494 ( 3356 PWs) bands (ev): -47.5316 -47.5316 -22.3391 -22.3390 -19.5841 -19.5811 -19.4164 -19.4153 -19.3909 -19.3868 -17.6644 -17.6644 -7.7437 -7.7436 -4.5804 -4.5803 -4.5061 -4.4985 -4.0251 -4.0161 -0.1958 -0.1952 0.9309 0.9318 1.7846 1.7860 4.7823 4.7835 9.0026 9.0043 12.1224 12.1235 14.0282 14.0300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2527 0.4287 ( 3351 PWs) bands (ev): -47.5311 -47.5311 -22.3185 -22.3184 -19.5872 -19.5820 -19.4204 -19.4169 -19.3918 -19.3878 -17.6778 -17.6775 -7.7219 -7.7218 -4.7525 -4.7477 -4.5112 -4.5090 -3.9961 -3.9900 -0.3333 -0.3324 0.9490 0.9500 1.9021 1.9036 4.6583 4.6600 9.8440 9.8456 12.0027 12.0050 13.2717 13.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2527 0.6080 ( 3342 PWs) bands (ev): -47.5308 -47.5308 -22.3001 -22.3000 -19.5967 -19.5908 -19.4338 -19.4268 -19.3932 -19.3907 -17.6786 -17.6780 -7.6986 -7.6983 -4.8536 -4.8505 -4.4897 -4.4867 -3.9838 -3.9799 -0.4119 -0.4102 0.8948 0.8965 1.9981 1.9988 4.6844 4.6871 10.7384 10.7404 11.7278 11.7293 12.6929 12.6951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2527 0.7874 ( 3348 PWs) bands (ev): -47.5310 -47.5310 -22.2979 -22.2978 -19.6017 -19.5950 -19.4393 -19.4314 -19.3949 -19.3909 -17.6826 -17.6817 -7.6754 -7.6751 -4.8590 -4.8565 -4.4626 -4.4583 -3.9621 -3.9594 -0.3737 -0.3709 0.7684 0.7723 2.0367 2.0406 4.8229 4.8259 10.7761 10.7788 11.5232 11.5243 12.6392 12.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2527-0.4680 ( 3341 PWs) bands (ev): -47.5315 -47.5315 -22.3166 -22.3164 -19.5921 -19.5831 -19.4260 -19.4193 -19.3948 -19.3886 -17.7040 -17.7030 -7.6500 -7.6499 -4.8986 -4.8960 -4.3520 -4.3483 -3.8992 -3.8957 -0.2128 -0.2088 0.6084 0.6138 1.9885 1.9947 4.9922 4.9947 9.8885 9.8915 11.4751 11.4770 12.9778 12.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2527-0.2887 ( 3352 PWs) bands (ev): -47.5320 -47.5320 -22.3416 -22.3415 -19.5796 -19.5742 -19.4084 -19.4054 -19.3925 -19.3859 -17.7141 -17.7135 -7.6491 -7.6490 -4.9437 -4.9407 -4.1738 -4.1729 -3.8739 -3.8695 -0.0307 -0.0278 0.5302 0.5348 1.8636 1.8705 5.1115 5.1128 9.0395 9.0425 11.5584 11.5605 13.1219 13.1233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2527-0.1093 ( 3343 PWs) bands (ev): -47.5323 -47.5323 -22.3553 -22.3552 -19.5778 -19.5773 -19.4091 -19.4083 -19.3868 -19.3866 -17.6903 -17.6897 -7.6901 -7.6900 -4.8792 -4.8757 -4.0639 -4.0637 -3.9638 -3.9595 0.0299 0.0299 0.6239 0.6271 1.7413 1.7474 5.1200 5.1201 8.5287 8.5310 11.8683 11.8710 13.2097 13.2134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2527 0.0700 ( 3356 PWs) bands (ev): -47.5321 -47.5321 -22.3531 -22.3530 -19.5837 -19.5814 -19.4166 -19.4147 -19.3890 -19.3858 -17.6630 -17.6626 -7.7359 -7.7358 -4.7172 -4.7141 -4.2274 -4.2193 -4.0198 -4.0102 -0.0515 -0.0514 0.8085 0.8104 1.7092 1.7128 4.9861 4.9870 8.5123 8.5142 12.1225 12.1249 13.6227 13.6279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3791 0.3740 ( 3358 PWs) bands (ev): -47.5311 -47.5311 -22.3187 -22.3186 -19.5837 -19.5815 -19.4175 -19.4175 -19.3871 -19.3850 -17.6838 -17.6838 -7.7735 -7.7735 -4.7042 -4.7006 -4.5136 -4.5136 -4.0328 -4.0284 -0.3122 -0.3119 1.0516 1.0521 1.9286 1.9295 4.6913 4.6919 9.9154 9.9166 11.6121 11.6132 13.2666 13.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3791 0.5534 ( 3351 PWs) bands (ev): -47.5308 -47.5308 -22.3072 -22.3071 -19.5879 -19.5837 -19.4242 -19.4192 -19.3881 -19.3859 -17.6881 -17.6877 -7.7602 -7.7600 -4.8004 -4.7977 -4.5001 -4.4969 -4.0142 -4.0110 -0.3701 -0.3691 1.0414 1.0425 1.9837 1.9842 4.6667 4.6686 10.7007 10.7018 11.2381 11.2398 12.9246 12.9271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3791 0.7327 ( 3343 PWs) bands (ev): -47.5310 -47.5310 -22.3042 -22.3041 -19.5948 -19.5888 -19.4330 -19.4251 -19.3904 -19.3873 -17.6874 -17.6866 -7.7407 -7.7404 -4.7917 -4.7884 -4.4924 -4.4875 -3.9874 -3.9850 -0.3230 -0.3210 0.9162 0.9190 2.0086 2.0111 4.7961 4.7992 10.7471 10.7486 11.1739 11.1760 12.8826 12.8853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3791 0.9121 ( 3341 PWs) bands (ev): -47.5314 -47.5314 -22.3158 -22.3157 -19.5917 -19.5833 -19.4274 -19.4200 -19.3909 -19.3860 -17.7055 -17.7045 -7.7072 -7.7069 -4.8406 -4.8380 -4.3763 -4.3717 -3.9257 -3.9238 -0.1740 -0.1708 0.7122 0.7163 1.9956 1.9996 5.0053 5.0083 10.2285 10.2303 10.8056 10.8073 13.1334 13.1381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3791-0.3433 ( 3340 PWs) bands (ev): -47.5319 -47.5319 -22.3352 -22.3351 -19.5792 -19.5729 -19.4094 -19.4057 -19.3892 -19.3832 -17.7323 -17.7316 -7.6765 -7.6763 -4.9364 -4.9348 -4.2008 -4.1985 -3.8580 -3.8558 0.0001 0.0034 0.5438 0.5479 1.9365 1.9409 5.1807 5.1825 9.5408 9.5430 10.5889 10.5900 13.2170 13.2196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3791-0.1640 ( 3346 PWs) bands (ev): -47.5322 -47.5322 -22.3465 -22.3464 -19.5735 -19.5732 -19.4039 -19.4035 -19.3845 -19.3841 -17.7282 -17.7278 -7.6874 -7.6873 -4.9417 -4.9398 -4.1084 -4.1084 -3.8688 -3.8661 0.0705 0.0705 0.5471 0.5490 1.8621 1.8659 5.2210 5.2210 9.0174 9.0197 10.8527 10.8527 13.1779 13.1793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3791 0.0154 ( 3347 PWs) bands (ev): -47.5320 -47.5320 -22.3433 -22.3433 -19.5821 -19.5781 -19.4152 -19.4119 -19.3872 -19.3837 -17.6959 -17.6952 -7.7355 -7.7353 -4.8217 -4.8191 -4.1930 -4.1915 -3.9549 -3.9509 -0.0159 -0.0148 0.7259 0.7273 1.8295 1.8322 5.0934 5.0948 8.9102 8.9124 11.4172 11.4188 13.1709 13.1757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3791 0.1947 ( 3355 PWs) bands (ev): -47.5315 -47.5315 -22.3318 -22.3318 -19.5855 -19.5822 -19.4205 -19.4174 -19.3879 -19.3850 -17.6775 -17.6771 -7.7715 -7.7713 -4.6618 -4.6586 -4.4302 -4.4275 -4.0192 -4.0137 -0.1760 -0.1756 0.9371 0.9373 1.8620 1.8635 4.8684 4.8699 9.2470 9.2489 11.7535 11.7553 13.4863 13.4912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054-0.4987 ( 3340 PWs) bands (ev): -47.5308 -47.5308 -22.3101 -22.3101 -19.5827 -19.5827 -19.4182 -19.4182 -19.3844 -19.3844 -17.6919 -17.6919 -7.7852 -7.7852 -4.7830 -4.7830 -4.4865 -4.4865 -4.0354 -4.0354 -0.3595 -0.3595 1.1058 1.1058 1.9834 1.9834 4.6663 4.6663 10.7094 10.7094 11.0123 11.0123 12.9537 12.9537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054-0.3194 ( 3342 PWs) bands (ev): -47.5310 -47.5310 -22.3127 -22.3127 -19.5871 -19.5836 -19.4241 -19.4193 -19.3866 -19.3850 -17.6879 -17.6875 -7.7807 -7.7805 -4.7294 -4.7261 -4.5059 -4.5016 -4.0218 -4.0193 -0.3068 -0.3060 1.0370 1.0379 1.9703 1.9713 4.7498 4.7516 10.2209 10.2223 11.3711 11.3725 13.1898 13.1917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054-0.1400 ( 3340 PWs) bands (ev): -47.5315 -47.5315 -22.3221 -22.3221 -19.5889 -19.5829 -19.4251 -19.4191 -19.3880 -19.3846 -17.6946 -17.6938 -7.7563 -7.7560 -4.7587 -4.7557 -4.3990 -4.3951 -3.9678 -3.9654 -0.1625 -0.1608 0.8470 0.8489 1.9439 1.9453 4.9587 4.9613 9.7211 9.7229 11.2492 11.2510 13.1712 13.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054 0.0393 ( 3345 PWs) bands (ev): -47.5319 -47.5319 -22.3359 -22.3358 -19.5803 -19.5745 -19.4124 -19.4083 -19.3871 -19.3824 -17.7247 -17.7239 -7.7116 -7.7115 -4.8935 -4.8922 -4.2058 -4.2036 -3.8864 -3.8851 0.0068 0.0092 0.6234 0.6258 1.9222 1.9231 5.1733 5.1752 9.4698 9.4715 10.5802 10.5815 13.2222 13.2260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054-1.2161 ( 3334 PWs) bands (ev): -47.5321 -47.5321 -22.3428 -22.3428 -19.5716 -19.5716 -19.4017 -19.4017 -19.3829 -19.3829 -17.7440 -17.7440 -7.6867 -7.6867 -4.9577 -4.9577 -4.1266 -4.1266 -3.8396 -3.8396 0.0868 0.0868 0.5215 0.5215 1.9141 1.9141 5.2641 5.2641 9.4543 9.4543 10.1957 10.1957 13.2501 13.2501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0247 0.0729 ( 3354 PWs) bands (ev): -47.5323 -47.5323 -22.3616 -22.3615 -19.5808 -19.5804 -19.4128 -19.4121 -19.3880 -19.3879 -17.6637 -17.6632 -7.6932 -7.6930 -4.8059 -4.8021 -4.0647 -4.0598 -4.0303 -4.0301 -0.0002 -0.0001 0.6944 0.6979 1.6524 1.6583 5.0510 5.0510 8.2926 8.2944 12.3769 12.3811 13.4962 13.5007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0247 0.2522 ( 3353 PWs) bands (ev): -47.5321 -47.5321 -22.3481 -22.3479 -19.5806 -19.5762 -19.4094 -19.4068 -19.3939 -19.3876 -17.6927 -17.6921 -7.6445 -7.6444 -4.9145 -4.9108 -4.1575 -4.1549 -3.9145 -3.9083 -0.0536 -0.0518 0.5703 0.5746 1.7850 1.7925 5.0406 5.0416 8.7570 8.7599 12.2463 12.2514 13.1946 13.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0247 0.4316 ( 3344 PWs) bands (ev): -47.5315 -47.5315 -22.3210 -22.3208 -19.5911 -19.5826 -19.4232 -19.4180 -19.3970 -19.3902 -17.6962 -17.6954 -7.6240 -7.6238 -4.9153 -4.9122 -4.3385 -4.3363 -3.8940 -3.8896 -0.2359 -0.2325 0.5860 0.5912 1.9468 1.9537 4.9487 4.9504 9.5977 9.6009 12.1178 12.1215 12.9347 12.9360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0247 0.6109 ( 3345 PWs) bands (ev): -47.5310 -47.5310 -22.2971 -22.2969 -19.6037 -19.5973 -19.4404 -19.4338 -19.3972 -19.3930 -17.6784 -17.6776 -7.6356 -7.6354 -4.8891 -4.8871 -4.4529 -4.4492 -3.9447 -3.9419 -0.4133 -0.4106 0.6988 0.7028 2.0379 2.0423 4.8246 4.8267 10.5370 10.5395 12.0132 12.0149 12.5679 12.5695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0247-0.6445 ( 3334 PWs) bands (ev): -47.5308 -47.5308 -22.2950 -22.2949 -19.6024 -19.5972 -19.4394 -19.4335 -19.3957 -19.3939 -17.6718 -17.6713 -7.6540 -7.6537 -4.8886 -4.8862 -4.4756 -4.4733 -3.9693 -3.9662 -0.4572 -0.4556 0.7991 0.8007 2.0185 2.0191 4.7104 4.7126 10.7659 10.7679 12.0435 12.0454 12.5120 12.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0247-0.4651 ( 3347 PWs) bands (ev): -47.5311 -47.5311 -22.3150 -22.3148 -19.5914 -19.5849 -19.4246 -19.4203 -19.3951 -19.3908 -17.6743 -17.6739 -7.6759 -7.6758 -4.8176 -4.8134 -4.4827 -4.4809 -3.9679 -3.9620 -0.3612 -0.3604 0.8470 0.8481 1.9098 1.9123 4.6707 4.6725 9.8970 9.8992 12.3036 12.3070 13.1445 13.1466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0247-0.2858 ( 3358 PWs) bands (ev): -47.5316 -47.5316 -22.3405 -22.3404 -19.5847 -19.5806 -19.4155 -19.4137 -19.3938 -19.3884 -17.6620 -17.6619 -7.7069 -7.7069 -4.6655 -4.6619 -4.4529 -4.4468 -4.0006 -3.9911 -0.2089 -0.2082 0.8679 0.8694 1.7606 1.7632 4.7580 4.7594 8.9707 8.9727 12.3728 12.3749 14.0151 14.0184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0247-0.1065 ( 3354 PWs) bands (ev): -47.5322 -47.5322 -22.3580 -22.3579 -19.5842 -19.5823 -19.4166 -19.4151 -19.3905 -19.3872 -17.6485 -17.6483 -7.7218 -7.7217 -4.6555 -4.6538 -4.2895 -4.2797 -4.0198 -4.0090 -0.0719 -0.0715 0.8312 0.8324 1.6439 1.6458 4.9314 4.9324 8.3692 8.3707 12.3863 12.3874 14.1934 14.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1510 0.1976 ( 3351 PWs) bands (ev): -47.5321 -47.5321 -22.3499 -22.3499 -19.5833 -19.5805 -19.4163 -19.4140 -19.3882 -19.3851 -17.6731 -17.6726 -7.7387 -7.7386 -4.7544 -4.7513 -4.2043 -4.1984 -4.0061 -3.9983 -0.0396 -0.0392 0.7856 0.7874 1.7489 1.7526 5.0209 5.0219 8.6218 8.6238 11.9334 11.9359 13.3911 13.3965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1510 0.3769 ( 3348 PWs) bands (ev): -47.5315 -47.5315 -22.3286 -22.3285 -19.5876 -19.5810 -19.4215 -19.4159 -19.3921 -19.3866 -17.6870 -17.6862 -7.6703 -7.6702 -4.8605 -4.8573 -4.3503 -4.3482 -3.9340 -3.9294 -0.2049 -0.2034 0.7064 0.7085 1.8985 1.9026 4.9009 4.9032 9.4244 9.4271 11.9701 11.9740 13.2937 13.2985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1510 0.5562 ( 3337 PWs) bands (ev): -47.5310 -47.5310 -22.3040 -22.3039 -19.6011 -19.5926 -19.4390 -19.4295 -19.3930 -19.3894 -17.6760 -17.6751 -7.6304 -7.6301 -4.9255 -4.9226 -4.4310 -4.4270 -3.9524 -3.9494 -0.3814 -0.3792 0.6957 0.6976 2.0178 2.0204 4.7943 4.7976 10.4143 10.4172 12.0636 12.0680 12.7215 12.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1510 0.7356 ( 3334 PWs) bands (ev): -47.5308 -47.5308 -22.2944 -22.2944 -19.6073 -19.5997 -19.4461 -19.4359 -19.3926 -19.3908 -17.6668 -17.6660 -7.6259 -7.6257 -4.9485 -4.9461 -4.4376 -4.4341 -3.9816 -3.9799 -0.4522 -0.4501 0.7225 0.7234 2.0525 2.0527 4.7413 4.7449 10.9983 11.0016 12.0661 12.0680 12.2944 12.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1510-0.5198 ( 3340 PWs) bands (ev): -47.5310 -47.5310 -22.3080 -22.3079 -19.5975 -19.5896 -19.4348 -19.4262 -19.3925 -19.3888 -17.6761 -17.6753 -7.6501 -7.6499 -4.8935 -4.8903 -4.4481 -4.4444 -3.9573 -3.9536 -0.3712 -0.3696 0.7514 0.7524 1.9902 1.9925 4.7628 4.7659 10.2366 10.2393 12.1008 12.1052 12.9365 12.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1510-0.3405 ( 3352 PWs) bands (ev): -47.5316 -47.5316 -22.3326 -22.3326 -19.5862 -19.5810 -19.4198 -19.4155 -19.3911 -19.3864 -17.6785 -17.6780 -7.7054 -7.7053 -4.7817 -4.7783 -4.3775 -4.3754 -3.9708 -3.9651 -0.1991 -0.1984 0.8027 0.8041 1.8580 1.8613 4.8593 4.8612 9.2538 9.2563 12.0408 12.0443 13.4991 13.5045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1510-0.1611 ( 3356 PWs) bands (ev): -47.5321 -47.5321 -22.3516 -22.3516 -19.5848 -19.5830 -19.4185 -19.4169 -19.3876 -19.3851 -17.6611 -17.6609 -7.7682 -7.7681 -4.6558 -4.6534 -4.2593 -4.2510 -4.0400 -4.0306 -0.0417 -0.0416 0.8685 0.8696 1.7168 1.7190 4.9963 4.9971 8.5142 8.5158 11.9747 11.9761 13.6122 13.6166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1510 0.0182 ( 3358 PWs) bands (ev): -47.5323 -47.5323 -22.3579 -22.3578 -19.5857 -19.5851 -19.4197 -19.4190 -19.3853 -19.3851 -17.6542 -17.6540 -7.7856 -7.7856 -4.6325 -4.6311 -4.1903 -4.1887 -4.0494 -4.0494 0.0228 0.0229 0.8705 0.8711 1.6646 1.6657 5.0741 5.0741 8.2712 8.2716 11.9406 11.9412 13.5831 13.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2774 0.3222 ( 3346 PWs) bands (ev): -47.5315 -47.5315 -22.3285 -22.3285 -19.5866 -19.5825 -19.4221 -19.4180 -19.3875 -19.3847 -17.6833 -17.6828 -7.7711 -7.7709 -4.6955 -4.6923 -4.4152 -4.4125 -4.0039 -3.9997 -0.1700 -0.1692 0.9161 0.9165 1.8908 1.8920 4.9012 4.9030 9.3815 9.3834 11.6079 11.6098 13.3184 13.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2774 0.5016 ( 3340 PWs) bands (ev): -47.5310 -47.5310 -22.3093 -22.3092 -19.5952 -19.5876 -19.4336 -19.4242 -19.3892 -19.3861 -17.6801 -17.6792 -7.6893 -7.6890 -4.8573 -4.8538 -4.4671 -4.4623 -3.9721 -3.9688 -0.3433 -0.3417 0.8243 0.8250 1.9983 1.9991 4.7711 4.7746 10.3390 10.3412 11.6990 11.7023 13.1804 13.1824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2774 0.6809 ( 3342 PWs) bands (ev): -47.5308 -47.5308 -22.2971 -22.2971 -19.6059 -19.5967 -19.4456 -19.4333 -19.3900 -19.3878 -17.6687 -17.6676 -7.6411 -7.6408 -4.9523 -4.9496 -4.4323 -4.4282 -3.9933 -3.9910 -0.4211 -0.4187 0.7448 0.7457 2.0530 2.0533 4.7358 4.7401 11.1593 11.1632 11.7170 11.7199 12.4422 12.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2774 0.8603 ( 3345 PWs) bands (ev): -47.5310 -47.5310 -22.3037 -22.3037 -19.6019 -19.5924 -19.4411 -19.4294 -19.3903 -19.3869 -17.6778 -17.6767 -7.6386 -7.6383 -4.9401 -4.9371 -4.4194 -4.4146 -3.9627 -3.9604 -0.3559 -0.3532 0.6955 0.6972 2.0350 2.0362 4.8088 4.8129 10.6784 10.6812 11.6552 11.6589 12.7656 12.7673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2774-0.3951 ( 3336 PWs) bands (ev): -47.5315 -47.5315 -22.3239 -22.3238 -19.5885 -19.5813 -19.4244 -19.4171 -19.3894 -19.3847 -17.6964 -17.6955 -7.6883 -7.6881 -4.8657 -4.8629 -4.3584 -4.3548 -3.9270 -3.9242 -0.1834 -0.1812 0.7109 0.7126 1.9488 1.9505 4.9545 4.9575 9.7233 9.7257 11.3968 11.3992 13.3443 13.3499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2774-0.2158 ( 3348 PWs) bands (ev): -47.5320 -47.5320 -22.3414 -22.3414 -19.5844 -19.5802 -19.4184 -19.4150 -19.3861 -19.3835 -17.6912 -17.6906 -7.7773 -7.7771 -4.7550 -4.7527 -4.2112 -4.2094 -3.9898 -3.9858 -0.0044 -0.0035 0.8072 0.8079 1.8300 1.8314 5.1000 5.1013 8.9002 8.9020 11.3394 11.3406 13.0637 13.0688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2774-0.0364 ( 3359 PWs) bands (ev): -47.5322 -47.5322 -22.3475 -22.3474 -19.5886 -19.5864 -19.4232 -19.4212 -19.3840 -19.3835 -17.6711 -17.6707 -7.8473 -7.8472 -4.6140 -4.6122 -4.1493 -4.1473 -4.0943 -4.0942 0.0709 0.0709 0.9286 0.9286 1.7510 1.7515 5.1565 5.1565 8.4989 8.4996 11.4534 11.4539 12.8743 12.8774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2774 0.1429 ( 3353 PWs) bands (ev): -47.5320 -47.5320 -22.3426 -22.3426 -19.5876 -19.5865 -19.4226 -19.4216 -19.3851 -19.3840 -17.6702 -17.6700 -7.8428 -7.8427 -4.5710 -4.5700 -4.2844 -4.2777 -4.0775 -4.0701 -0.0004 -0.0001 0.9732 0.9733 1.7804 1.7813 5.0670 5.0675 8.6854 8.6866 11.5443 11.5447 13.0081 13.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4037 0.4469 ( 3342 PWs) bands (ev): -47.5310 -47.5310 -22.3099 -22.3098 -19.5895 -19.5850 -19.4270 -19.4209 -19.3876 -19.3855 -17.6883 -17.6877 -7.7720 -7.7717 -4.7468 -4.7434 -4.5049 -4.4999 -4.0099 -4.0075 -0.3089 -0.3077 1.0055 1.0071 1.9835 1.9849 4.7674 4.7698 10.3765 10.3779 11.3085 11.3103 13.1113 13.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4037 0.6263 ( 3348 PWs) bands (ev): -47.5308 -47.5308 -22.3016 -22.3015 -19.5985 -19.5908 -19.4381 -19.4274 -19.3887 -19.3865 -17.6763 -17.6754 -7.6905 -7.6903 -4.8848 -4.8818 -4.4798 -4.4751 -3.9908 -3.9877 -0.4026 -0.4009 0.8628 0.8639 2.0306 2.0311 4.7139 4.7177 11.0943 11.0970 11.2767 11.2789 12.8959 12.9003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4037 0.8056 ( 3341 PWs) bands (ev): -47.5310 -47.5310 -22.3046 -22.3046 -19.6009 -19.5915 -19.4402 -19.4285 -19.3897 -19.3864 -17.6785 -17.6774 -7.6484 -7.6481 -4.9291 -4.9260 -4.4262 -4.4213 -3.9646 -3.9622 -0.3499 -0.3474 0.7167 0.7182 2.0318 2.0325 4.8052 4.8093 10.6683 10.6709 11.5978 11.6015 12.8419 12.8432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4037 0.9849 ( 3336 PWs) bands (ev): -47.5315 -47.5315 -22.3194 -22.3194 -19.5901 -19.5816 -19.4264 -19.4178 -19.3897 -19.3846 -17.7053 -17.7042 -7.6651 -7.6648 -4.9124 -4.9100 -4.3481 -4.3436 -3.9047 -3.9029 -0.1796 -0.1764 0.6383 0.6412 1.9908 1.9924 4.9943 4.9977 10.1585 10.1604 10.8876 10.8897 13.3656 13.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4037-0.2704 ( 3342 PWs) bands (ev): -47.5319 -47.5319 -22.3334 -22.3334 -19.5830 -19.5761 -19.4156 -19.4111 -19.3869 -19.3829 -17.7211 -17.7203 -7.7465 -7.7463 -4.8408 -4.8396 -4.2180 -4.2159 -3.9129 -3.9119 0.0166 0.0189 0.6839 0.6868 1.9243 1.9267 5.1807 5.1824 9.4744 9.4759 10.5548 10.5562 13.0884 13.0931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4037-0.0911 ( 3342 PWs) bands (ev): -47.5321 -47.5321 -22.3364 -22.3363 -19.5884 -19.5816 -19.4226 -19.4170 -19.3848 -19.3831 -17.7046 -17.7039 -7.8482 -7.8480 -4.7012 -4.7002 -4.1393 -4.1393 -4.0224 -4.0214 0.1144 0.1144 0.8494 0.8518 1.8623 1.8650 5.2530 5.2530 8.9817 8.9828 10.7288 10.7294 12.6441 12.6485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4037 0.0882 ( 3338 PWs) bands (ev): -47.5319 -47.5319 -22.3303 -22.3302 -19.5918 -19.5888 -19.4271 -19.4246 -19.3856 -19.3846 -17.6858 -17.6855 -7.8964 -7.8961 -4.5481 -4.5470 -4.2797 -4.2769 -4.0868 -4.0834 0.0463 0.0471 1.0336 1.0352 1.8480 1.8496 5.1518 5.1524 9.0061 9.0071 11.1183 11.1188 12.4239 12.4266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4037 0.2676 ( 3350 PWs) bands (ev): -47.5315 -47.5315 -22.3209 -22.3208 -19.5879 -19.5866 -19.4241 -19.4230 -19.3868 -19.3858 -17.6873 -17.6872 -7.8594 -7.8591 -4.5321 -4.5280 -4.4825 -4.4784 -4.0693 -4.0670 -0.1262 -0.1253 1.0863 1.0872 1.9058 1.9070 4.9442 4.9447 9.5402 9.5414 11.3050 11.3058 12.7754 12.7782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-0.4258 ( 3347 PWs) bands (ev): -47.5308 -47.5308 -22.3051 -22.3050 -19.5906 -19.5855 -19.4272 -19.4211 -19.3898 -19.3873 -17.6853 -17.6848 -7.7423 -7.7421 -4.8152 -4.8121 -4.5009 -4.4975 -4.0028 -3.9991 -0.3797 -0.3785 0.9971 0.9986 1.9860 1.9867 4.6697 4.6720 10.7084 10.7098 11.3852 11.3870 12.8750 12.8777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-0.2465 ( 3341 PWs) bands (ev): -47.5310 -47.5310 -22.3101 -22.3100 -19.5951 -19.5876 -19.4326 -19.4240 -19.3910 -19.3875 -17.6777 -17.6769 -7.6736 -7.6734 -4.8654 -4.8619 -4.4622 -4.4582 -3.9664 -3.9626 -0.3561 -0.3547 0.8027 0.8032 1.9828 1.9844 4.7535 4.7566 10.2051 10.2075 11.9467 11.9504 13.1164 13.1173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-0.0672 ( 3341 PWs) bands (ev): -47.5315 -47.5315 -22.3219 -22.3218 -19.5897 -19.5815 -19.4246 -19.4172 -19.3919 -19.3862 -17.6999 -17.6989 -7.6481 -7.6480 -4.9175 -4.9148 -4.3406 -4.3370 -3.9028 -3.8997 -0.1997 -0.1967 0.6225 0.6258 1.9635 1.9676 4.9667 4.9695 9.7846 9.7874 11.4822 11.4846 13.2032 13.2058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808 0.1122 ( 3340 PWs) bands (ev): -47.5319 -47.5319 -22.3323 -22.3322 -19.5813 -19.5733 -19.4112 -19.4073 -19.3899 -19.3843 -17.7332 -17.7325 -7.6918 -7.6916 -4.9082 -4.9065 -4.2098 -4.2074 -3.8682 -3.8657 0.0051 0.0088 0.5576 0.5627 1.9491 1.9550 5.1925 5.1942 9.5895 9.5918 10.5672 10.5682 13.0941 13.0975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-1.1432 ( 3339 PWs) bands (ev): -47.5321 -47.5321 -22.3312 -22.3310 -19.5851 -19.5747 -19.4173 -19.4093 -19.3871 -19.3843 -17.7352 -17.7345 -7.7912 -7.7909 -4.7947 -4.7939 -4.1578 -4.1577 -3.9290 -3.9274 0.1293 0.1293 0.6687 0.6734 1.9441 1.9509 5.3050 5.3050 9.5659 9.5662 10.1170 10.1186 12.7911 12.7957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-0.9639 ( 3328 PWs) bands (ev): -47.5318 -47.5318 -22.3202 -22.3201 -19.5937 -19.5853 -19.4283 -19.4216 -19.3891 -19.3864 -17.7108 -17.7101 -7.8765 -7.8762 -4.6282 -4.6269 -4.2721 -4.2698 -4.0202 -4.0192 0.0691 0.0710 0.9225 0.9276 1.9342 1.9402 5.2251 5.2263 9.5790 9.5799 10.4925 10.4939 12.4453 12.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-0.7845 ( 3336 PWs) bands (ev): -47.5314 -47.5314 -22.3100 -22.3099 -19.5925 -19.5893 -19.4283 -19.4259 -19.3913 -19.3879 -17.6970 -17.6968 -7.8880 -7.8875 -4.5407 -4.5367 -4.4629 -4.4582 -4.0667 -4.0656 -0.0934 -0.0918 1.1171 1.1198 1.9320 1.9348 4.9973 4.9984 9.9467 9.9474 11.0425 11.0441 12.3792 12.3829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-0.6052 ( 3337 PWs) bands (ev): -47.5310 -47.5310 -22.3056 -22.3054 -19.5881 -19.5849 -19.4229 -19.4214 -19.3906 -19.3873 -17.6958 -17.6957 -7.8276 -7.8272 -4.7165 -4.7149 -4.4677 -4.4665 -4.0444 -4.0423 -0.2684 -0.2669 1.1258 1.1273 1.9618 1.9628 4.7675 4.7685 10.5825 10.5830 11.1155 11.1172 12.8356 12.8377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3544-0.3012 ( 3350 PWs) bands (ev): -47.5311 -47.5311 -22.3171 -22.3169 -19.5892 -19.5832 -19.4223 -19.4183 -19.3936 -19.3893 -17.6759 -17.6756 -7.6991 -7.6990 -4.7847 -4.7801 -4.4978 -4.4958 -3.9814 -3.9753 -0.3458 -0.3448 0.8989 0.9000 1.9029 1.9048 4.6607 4.6625 9.8624 9.8643 12.1549 12.1577 13.2241 13.2263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3544-0.1218 ( 3343 PWs) bands (ev): -47.5316 -47.5316 -22.3298 -22.3297 -19.5878 -19.5811 -19.4200 -19.4155 -19.3948 -19.3885 -17.6835 -17.6828 -7.6481 -7.6480 -4.8734 -4.8700 -4.3419 -4.3404 -3.9279 -3.9224 -0.2210 -0.2195 0.6749 0.6779 1.8772 1.8826 4.8776 4.8795 9.3358 9.3387 12.3033 12.3089 13.2380 13.2431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3544 0.0575 ( 3347 PWs) bands (ev): -47.5320 -47.5320 -22.3388 -22.3385 -19.5805 -19.5735 -19.4077 -19.4053 -19.3939 -19.3870 -17.7203 -17.7197 -7.6422 -7.6421 -4.9483 -4.9452 -4.1795 -4.1785 -3.8617 -3.8571 -0.0300 -0.0262 0.4968 0.5027 1.8862 1.8943 5.1289 5.1301 9.1071 9.1101 11.5599 11.5620 13.0093 13.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3544 0.2369 ( 3353 PWs) bands (ev): -47.5321 -47.5321 -22.3350 -22.3347 -19.5810 -19.5704 -19.4099 -19.4021 -19.3896 -19.3865 -17.7447 -17.7443 -7.7043 -7.7040 -4.8924 -4.8898 -4.1406 -4.1405 -3.8673 -3.8632 0.1084 0.1084 0.4858 0.4912 1.9386 1.9481 5.2789 5.2789 9.2514 9.2540 10.8114 10.8123 12.7326 12.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3544-1.0185 ( 3338 PWs) bands (ev): -47.5319 -47.5319 -22.3184 -22.3181 -19.5916 -19.5793 -19.4243 -19.4149 -19.3928 -19.3886 -17.7305 -17.7296 -7.7959 -7.7955 -4.7346 -4.7324 -4.2567 -4.2541 -3.9492 -3.9457 0.0473 0.0512 0.7081 0.7155 1.9902 1.9995 5.2449 5.2460 9.7892 9.7910 10.4984 10.4995 12.5362 12.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3544-0.8392 ( 3333 PWs) bands (ev): -47.5314 -47.5314 -22.3023 -22.3021 -19.5969 -19.5901 -19.4317 -19.4266 -19.3966 -19.3909 -17.7065 -17.7058 -7.8470 -7.8465 -4.6071 -4.6039 -4.4495 -4.4447 -4.0201 -4.0170 -0.1096 -0.1065 0.9807 0.9868 1.9854 1.9922 5.0351 5.0368 10.5471 10.5486 10.6641 10.6652 12.4621 12.4675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3544-0.6598 ( 3343 PWs) bands (ev): -47.5309 -47.5309 -22.2987 -22.2984 -19.5920 -19.5873 -19.4257 -19.4234 -19.3965 -19.3911 -17.6983 -17.6981 -7.8286 -7.8281 -4.7262 -4.7233 -4.4574 -4.4563 -4.0344 -4.0305 -0.2547 -0.2526 1.1125 1.1153 1.9533 1.9556 4.7705 4.7719 10.9231 10.9242 11.1195 11.1209 12.5187 12.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3544-0.4805 ( 3345 PWs) bands (ev): -47.5308 -47.5308 -22.3057 -22.3055 -19.5879 -19.5825 -19.4195 -19.4181 -19.3937 -19.3892 -17.6905 -17.6904 -7.7666 -7.7663 -4.7967 -4.7925 -4.4852 -4.4846 -4.0100 -4.0046 -0.3478 -0.3462 1.0633 1.0651 1.9323 1.9325 4.6134 4.6148 10.5298 10.5303 11.6216 11.6230 12.7227 12.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281-0.1765 ( 3357 PWs) bands (ev): -47.5316 -47.5316 -22.3385 -22.3383 -19.5859 -19.5806 -19.4156 -19.4136 -19.3965 -19.3900 -17.6656 -17.6653 -7.6660 -7.6660 -4.7723 -4.7682 -4.3870 -4.3822 -3.9687 -3.9599 -0.2226 -0.2223 0.7734 0.7758 1.7738 1.7785 4.7715 4.7730 9.0305 9.0329 12.6067 12.6111 13.8574 13.8627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281 0.0029 ( 3350 PWs) bands (ev): -47.5321 -47.5321 -22.3489 -22.3487 -19.5810 -19.5762 -19.4086 -19.4062 -19.3957 -19.3889 -17.6901 -17.6896 -7.6288 -7.6287 -4.9230 -4.9189 -4.1520 -4.1488 -3.9121 -3.9052 -0.0623 -0.0604 0.5461 0.5510 1.7710 1.7794 5.0257 5.0265 8.7150 8.7180 12.5465 12.5541 13.2187 13.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281 0.1822 ( 3357 PWs) bands (ev): -47.5322 -47.5322 -22.3455 -22.3452 -19.5782 -19.5707 -19.4047 -19.3990 -19.3911 -19.3896 -17.7274 -17.7273 -7.6337 -7.6336 -4.9648 -4.9610 -4.0968 -4.0967 -3.8517 -3.8460 0.0624 0.0625 0.4094 0.4148 1.8483 1.8586 5.1922 5.1923 8.8291 8.8322 11.8903 11.8934 12.7557 12.7582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281 0.3615 ( 3349 PWs) bands (ev): -47.5319 -47.5319 -22.3258 -22.3255 -19.5869 -19.5748 -19.4160 -19.4082 -19.3953 -19.3901 -17.7332 -17.7325 -7.6932 -7.6929 -4.8594 -4.8562 -4.2195 -4.2179 -3.8833 -3.8782 -0.0061 -0.0004 0.5224 0.5310 1.9648 1.9753 5.1998 5.2003 9.3557 9.3586 11.4734 11.4751 12.4077 12.4112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281-0.8938 ( 3331 PWs) bands (ev): -47.5314 -47.5314 -22.3023 -22.3021 -19.5981 -19.5888 -19.4319 -19.4250 -19.3998 -19.3927 -17.7100 -17.7092 -7.7574 -7.7570 -4.7146 -4.7126 -4.4177 -4.4137 -3.9626 -3.9581 -0.1774 -0.1727 0.7769 0.7848 2.0248 2.0335 5.0446 5.0456 10.1726 10.1749 11.4237 11.4251 12.2763 12.2800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281-0.7145 ( 3339 PWs) bands (ev): -47.5309 -47.5309 -22.2933 -22.2931 -19.5972 -19.5929 -19.4317 -19.4287 -19.4004 -19.3941 -17.6941 -17.6938 -7.7768 -7.7764 -4.7467 -4.7443 -4.4757 -4.4735 -4.0036 -3.9991 -0.3056 -0.3027 0.9791 0.9840 1.9884 1.9930 4.7943 4.7958 10.8641 10.8660 11.5976 11.5993 12.2679 12.2706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281-0.5352 ( 3346 PWs) bands (ev): -47.5308 -47.5308 -22.3031 -22.3028 -19.5904 -19.5839 -19.4209 -19.4192 -19.3976 -19.3924 -17.6886 -17.6885 -7.7517 -7.7513 -4.8053 -4.8005 -4.4850 -4.4845 -3.9959 -3.9896 -0.3504 -0.3484 1.0286 1.0308 1.9149 1.9154 4.5959 4.5976 10.5178 10.5188 11.9461 11.9472 12.5478 12.5511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281-0.3558 ( 3356 PWs) bands (ev): -47.5311 -47.5311 -22.3213 -22.3211 -19.5866 -19.5805 -19.4154 -19.4147 -19.3959 -19.3906 -17.6741 -17.6741 -7.7103 -7.7101 -4.7203 -4.7138 -4.5390 -4.5385 -3.9874 -3.9791 -0.3260 -0.3245 0.9500 0.9518 1.8370 1.8382 4.5844 4.5861 9.6977 9.6988 12.3011 12.3030 13.2479 13.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1017-0.0518 ( 3361 PWs) bands (ev): -47.5322 -47.5322 -22.3568 -22.3567 -19.5826 -19.5796 -19.4128 -19.4108 -19.3937 -19.3888 -17.6605 -17.6601 -7.6629 -7.6628 -4.8065 -4.8024 -4.1905 -4.1814 -3.9840 -3.9731 -0.0785 -0.0784 0.6908 0.6945 1.6675 1.6738 4.9437 4.9447 8.4534 8.4557 12.7119 12.7175 13.7702 13.7741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1017 0.1275 ( 3363 PWs) bands (ev): -47.5323 -47.5323 -22.3564 -22.3562 -19.5778 -19.5749 -19.4057 -19.4036 -19.3907 -19.3904 -17.6939 -17.6935 -7.6272 -7.6271 -4.9449 -4.9406 -4.0513 -4.0511 -3.9205 -3.9147 0.0169 0.0169 0.4961 0.5010 1.7303 1.7395 5.0987 5.0988 8.5011 8.5039 12.5298 12.5373 13.1720 13.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1017 0.3069 ( 3353 PWs) bands (ev): -47.5320 -47.5320 -22.3382 -22.3379 -19.5824 -19.5739 -19.4076 -19.4055 -19.3967 -19.3898 -17.7175 -17.7170 -7.6261 -7.6259 -4.9464 -4.9427 -4.1749 -4.1747 -3.8608 -3.8551 -0.0447 -0.0401 0.4623 0.4695 1.8760 1.8859 5.1147 5.1152 9.0150 9.0182 12.1828 12.1869 12.7218 12.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1017 0.4862 ( 3329 PWs) bands (ev): -47.5314 -47.5314 -22.3101 -22.3099 -19.5956 -19.5857 -19.4281 -19.4216 -19.3997 -19.3925 -17.7057 -17.7049 -7.6639 -7.6637 -4.8420 -4.8394 -4.3748 -4.3719 -3.9062 -3.9015 -0.2365 -0.2315 0.6213 0.6289 2.0058 2.0143 5.0118 5.0123 9.8455 9.8484 12.0290 12.0310 12.4159 12.4200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1017-0.7692 ( 3339 PWs) bands (ev): -47.5310 -47.5310 -22.2926 -22.2924 -19.6016 -19.5978 -19.4371 -19.4340 -19.4002 -19.3948 -17.6858 -17.6854 -7.6983 -7.6980 -4.8016 -4.8009 -4.4825 -4.4793 -3.9664 -3.9625 -0.3849 -0.3818 0.8141 0.8194 2.0307 2.0358 4.8254 4.8264 10.6818 10.6833 11.9427 11.9456 12.3115 12.3142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1017-0.5898 ( 3342 PWs) bands (ev): -47.5308 -47.5308 -22.2986 -22.2984 -19.5958 -19.5902 -19.4292 -19.4263 -19.3980 -19.3947 -17.6808 -17.6807 -7.7060 -7.7056 -4.8344 -4.8307 -4.4880 -4.4871 -3.9789 -3.9736 -0.4065 -0.4047 0.9216 0.9240 1.9574 1.9582 4.6430 4.6445 10.6041 10.6056 12.1149 12.1155 12.4835 12.4858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1017-0.4105 ( 3355 PWs) bands (ev): -47.5311 -47.5311 -22.3204 -22.3202 -19.5875 -19.5811 -19.4164 -19.4154 -19.3966 -19.3913 -17.6735 -17.6734 -7.7008 -7.7006 -4.7396 -4.7335 -4.5278 -4.5269 -3.9812 -3.9730 -0.3324 -0.3310 0.9281 0.9298 1.8398 1.8414 4.5887 4.5904 9.7130 9.7143 12.3639 12.3660 13.2319 13.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1017-0.2311 ( 3354 PWs) bands (ev): -47.5317 -47.5317 -22.3429 -22.3427 -19.5847 -19.5802 -19.4142 -19.4125 -19.3959 -19.3899 -17.6567 -17.6566 -7.6908 -7.6908 -4.6333 -4.6305 -4.4914 -4.4833 -3.9941 -3.9834 -0.2151 -0.2140 0.8595 0.8611 1.7205 1.7224 4.7193 4.7208 8.8987 8.9005 12.5521 12.5535 14.1873 14.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0493 0.1458 ( 3338 PWs) bands (ev): -47.5322 -47.5322 -22.3491 -22.3490 -19.5747 -19.5744 -19.4054 -19.4048 -19.3852 -19.3849 -17.7171 -17.7166 -7.6880 -7.6879 -4.9271 -4.9245 -4.0955 -4.0954 -3.8924 -3.8890 0.0588 0.0589 0.5674 0.5698 1.8266 1.8315 5.1910 5.1911 8.8394 8.8418 11.1883 11.1890 13.1564 13.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0493 0.3251 ( 3343 PWs) bands (ev): -47.5320 -47.5320 -22.3366 -22.3365 -19.5791 -19.5730 -19.4088 -19.4053 -19.3903 -19.3840 -17.7288 -17.7282 -7.6654 -7.6653 -4.9439 -4.9419 -4.1936 -4.1916 -3.8577 -3.8547 -0.0085 -0.0051 0.5302 0.5346 1.9207 1.9261 5.1650 5.1667 9.3728 9.3754 10.8755 10.8766 13.1771 13.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0493 0.5044 ( 3342 PWs) bands (ev): -47.5315 -47.5315 -22.3152 -22.3151 -19.5921 -19.5834 -19.4274 -19.4199 -19.3922 -19.3868 -17.7065 -17.7055 -7.6874 -7.6872 -4.8633 -4.8607 -4.3679 -4.3634 -3.9154 -3.9130 -0.1851 -0.1815 0.6705 0.6753 2.0009 2.0057 5.0079 5.0109 10.1833 10.1857 10.9276 10.9292 13.0859 13.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0493 0.6838 ( 3343 PWs) bands (ev): -47.5310 -47.5310 -22.3016 -22.3015 -19.5974 -19.5910 -19.4356 -19.4273 -19.3919 -19.3884 -17.6861 -17.6853 -7.7201 -7.7198 -4.8159 -4.8129 -4.4820 -4.4773 -3.9784 -3.9759 -0.3364 -0.3340 0.8652 0.8684 2.0200 2.0231 4.8072 4.8105 10.9028 10.9050 11.1439 11.1457 12.7818 12.7842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0493-0.5716 ( 3347 PWs) bands (ev): -47.5308 -47.5308 -22.3051 -22.3050 -19.5906 -19.5855 -19.4272 -19.4211 -19.3898 -19.3873 -17.6853 -17.6848 -7.7423 -7.7421 -4.8152 -4.8121 -4.5009 -4.4975 -4.0028 -3.9991 -0.3797 -0.3785 0.9971 0.9986 1.9860 1.9867 4.6697 4.6720 10.7084 10.7098 11.3852 11.3870 12.8750 12.8778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0493-0.3923 ( 3361 PWs) bands (ev): -47.5311 -47.5311 -22.3194 -22.3193 -19.5844 -19.5812 -19.4179 -19.4165 -19.3885 -19.3856 -17.6819 -17.6818 -7.7604 -7.7603 -4.7095 -4.7052 -4.5195 -4.5182 -4.0239 -4.0188 -0.3171 -0.3165 1.0284 1.0292 1.9163 1.9172 4.6748 4.6759 9.8677 9.8690 11.7260 11.7274 13.2823 13.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0493-0.2129 ( 3356 PWs) bands (ev): -47.5316 -47.5316 -22.3348 -22.3347 -19.5847 -19.5819 -19.4188 -19.4167 -19.3886 -19.3855 -17.6722 -17.6720 -7.7668 -7.7667 -4.6274 -4.6243 -4.4540 -4.4502 -4.0286 -4.0217 -0.1825 -0.1823 0.9469 0.9475 1.8335 1.8351 4.8360 4.8372 9.1386 9.1404 11.8816 11.8831 13.7043 13.7082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0493-0.0336 ( 3344 PWs) bands (ev): -47.5320 -47.5320 -22.3466 -22.3465 -19.5827 -19.5794 -19.4158 -19.4130 -19.3876 -19.3843 -17.6843 -17.6838 -7.7386 -7.7384 -4.7898 -4.7869 -4.1939 -4.1906 -3.9826 -3.9769 -0.0274 -0.0267 0.7575 0.7591 1.7898 1.7931 5.0575 5.0587 8.7550 8.7571 11.6945 11.6966 13.2413 13.2465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1757 0.2704 ( 3342 PWs) bands (ev): -47.5320 -47.5320 -22.3377 -22.3377 -19.5809 -19.5756 -19.4134 -19.4095 -19.3869 -19.3827 -17.7167 -17.7160 -7.7216 -7.7214 -4.8733 -4.8716 -4.2021 -4.2004 -3.9050 -3.9030 0.0020 0.0040 0.6574 0.6591 1.8980 1.8989 5.1533 5.1550 9.2755 9.2775 10.8367 10.8378 13.1858 13.1900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1757 0.4498 ( 3333 PWs) bands (ev): -47.5315 -47.5315 -22.3203 -22.3202 -19.5898 -19.5813 -19.4261 -19.4174 -19.3896 -19.3845 -17.7044 -17.7033 -7.6598 -7.6596 -4.9197 -4.9172 -4.3444 -4.3400 -3.9032 -3.9012 -0.1814 -0.1782 0.6318 0.6344 1.9860 1.9872 4.9889 4.9923 10.0776 10.0797 10.9896 10.9918 13.3868 13.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1757 0.6291 ( 3352 PWs) bands (ev): -47.5310 -47.5310 -22.3036 -22.3036 -19.6012 -19.5920 -19.4406 -19.4289 -19.3898 -19.3866 -17.6794 -17.6783 -7.6539 -7.6536 -4.9223 -4.9192 -4.4297 -4.4247 -3.9656 -3.9635 -0.3485 -0.3459 0.7242 0.7261 2.0360 2.0372 4.8108 4.8150 10.7885 10.7911 11.4429 11.4460 12.8223 12.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1757 0.8085 ( 3348 PWs) bands (ev): -47.5308 -47.5308 -22.3016 -22.3015 -19.5985 -19.5908 -19.4381 -19.4274 -19.3887 -19.3865 -17.6763 -17.6754 -7.6905 -7.6903 -4.8848 -4.8818 -4.4798 -4.4751 -3.9908 -3.9877 -0.4026 -0.4009 0.8628 0.8639 2.0306 2.0311 4.7139 4.7177 11.0943 11.0970 11.2767 11.2789 12.8959 12.9003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1757-0.4469 ( 3341 PWs) bands (ev): -47.5310 -47.5310 -22.3130 -22.3130 -19.5886 -19.5839 -19.4259 -19.4197 -19.3872 -19.3850 -17.6851 -17.6846 -7.7560 -7.7558 -4.7558 -4.7519 -4.5058 -4.5009 -4.0060 -4.0029 -0.3186 -0.3177 0.9832 0.9840 1.9722 1.9730 4.7467 4.7490 10.1900 10.1916 11.4905 11.4924 13.2684 13.2714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1757-0.2676 ( 3352 PWs) bands (ev): -47.5315 -47.5315 -22.3275 -22.3275 -19.5858 -19.5846 -19.4216 -19.4205 -19.3860 -19.3851 -17.6807 -17.6805 -7.8273 -7.8270 -4.5499 -4.5468 -4.4846 -4.4813 -4.0595 -4.0552 -0.1504 -0.1499 1.0403 1.0406 1.8807 1.8818 4.9006 4.9012 9.3374 9.3389 11.5094 11.5098 13.1522 13.1548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1757-0.0882 ( 3353 PWs) bands (ev): -47.5320 -47.5320 -22.3387 -22.3386 -19.5887 -19.5864 -19.4238 -19.4219 -19.3850 -19.3840 -17.6774 -17.6771 -7.8554 -7.8553 -4.5868 -4.5853 -4.2687 -4.2639 -4.0737 -4.0679 0.0143 0.0148 0.9774 0.9780 1.8096 1.8104 5.0984 5.0990 8.8011 8.8023 11.3791 11.3798 12.8033 12.8064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1757 0.0911 ( 3350 PWs) bands (ev): -47.5322 -47.5322 -22.3438 -22.3438 -19.5850 -19.5801 -19.4189 -19.4148 -19.3842 -19.3828 -17.6971 -17.6965 -7.8093 -7.8091 -4.7457 -4.7439 -4.1136 -4.1136 -4.0162 -4.0142 0.0852 0.0852 0.8053 0.8060 1.8201 1.8201 5.2060 5.2060 8.7771 8.7785 11.0462 11.0463 12.8652 12.8698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3020 0.3951 ( 3339 PWs) bands (ev): -47.5314 -47.5314 -22.3172 -22.3171 -19.5910 -19.5833 -19.4270 -19.4198 -19.3897 -19.3853 -17.7031 -17.7021 -7.7260 -7.7257 -4.8154 -4.8127 -4.3846 -4.3800 -3.9375 -3.9359 -0.1664 -0.1637 0.7575 0.7609 1.9836 1.9867 4.9959 4.9990 10.1084 10.1100 10.8805 10.8823 13.1593 13.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3020 0.5745 ( 3351 PWs) bands (ev): -47.5310 -47.5310 -22.3028 -22.3027 -19.6022 -19.5928 -19.4415 -19.4298 -19.3904 -19.3871 -17.6788 -17.6776 -7.6442 -7.6439 -4.9331 -4.9301 -4.4230 -4.4181 -3.9637 -3.9617 -0.3546 -0.3518 0.7031 0.7052 2.0394 2.0410 4.8145 4.8186 10.7952 10.7980 11.4977 11.5007 12.7566 12.7575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3020 0.7538 ( 3342 PWs) bands (ev): -47.5308 -47.5308 -22.2971 -22.2971 -19.6059 -19.5967 -19.4456 -19.4333 -19.3900 -19.3878 -17.6687 -17.6676 -7.6411 -7.6408 -4.9523 -4.9496 -4.4323 -4.4282 -3.9933 -3.9910 -0.4211 -0.4187 0.7448 0.7457 2.0530 2.0533 4.7358 4.7401 11.1593 11.1632 11.7170 11.7199 12.4422 12.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3020 0.9331 ( 3344 PWs) bands (ev): -47.5310 -47.5310 -22.3049 -22.3048 -19.5964 -19.5893 -19.4352 -19.4258 -19.3897 -19.3867 -17.6845 -17.6836 -7.7134 -7.7131 -4.8313 -4.8280 -4.4782 -4.4731 -3.9776 -3.9751 -0.3332 -0.3311 0.8569 0.8592 2.0169 2.0188 4.7988 4.8023 10.7093 10.7111 11.2721 11.2746 12.9420 12.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3020-0.3222 ( 3335 PWs) bands (ev): -47.5314 -47.5314 -22.3171 -22.3170 -19.5904 -19.5857 -19.4264 -19.4224 -19.3886 -19.3858 -17.6948 -17.6942 -7.8295 -7.8292 -4.6321 -4.6284 -4.4441 -4.4395 -4.0193 -4.0177 -0.1314 -0.1298 0.9937 0.9965 1.9407 1.9436 4.9754 4.9773 9.7916 9.7928 11.1148 11.1161 12.7954 12.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3020-0.1429 ( 3333 PWs) bands (ev): -47.5319 -47.5319 -22.3255 -22.3254 -19.5937 -19.5919 -19.4290 -19.4276 -19.3865 -19.3854 -17.6873 -17.6871 -7.9252 -7.9250 -4.4984 -4.4979 -4.2971 -4.2945 -4.1086 -4.1057 0.0651 0.0659 1.0899 1.0911 1.8561 1.8575 5.1758 5.1761 9.0938 9.0946 11.0550 11.0556 12.1797 12.1814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3020 0.0364 ( 3332 PWs) bands (ev): -47.5321 -47.5321 -22.3295 -22.3294 -19.5956 -19.5918 -19.4303 -19.4269 -19.3853 -19.3847 -17.6890 -17.6887 -7.9348 -7.9347 -4.5319 -4.5313 -4.1587 -4.1586 -4.1404 -4.1400 0.1415 0.1415 1.0472 1.0492 1.8387 1.8411 5.2695 5.2695 8.9032 8.9036 10.9023 10.9025 12.1056 12.1076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3020 0.2158 ( 3337 PWs) bands (ev): -47.5319 -47.5319 -22.3278 -22.3277 -19.5902 -19.5832 -19.4247 -19.4195 -19.3869 -19.3845 -17.7049 -17.7042 -7.8487 -7.8484 -4.6716 -4.6703 -4.2526 -4.2510 -4.0077 -4.0068 0.0456 0.0471 0.8923 0.8958 1.9038 1.9076 5.1867 5.1880 9.3143 9.3155 10.7301 10.7311 12.6352 12.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4284 0.5198 ( 3347 PWs) bands (ev): -47.5310 -47.5310 -22.2995 -22.2993 -19.5998 -19.5931 -19.4378 -19.4295 -19.3935 -19.3897 -17.6845 -17.6837 -7.6979 -7.6976 -4.8388 -4.8360 -4.4714 -4.4669 -3.9702 -3.9677 -0.3537 -0.3510 0.8147 0.8184 2.0298 2.0333 4.8163 4.8195 10.8817 10.8844 11.2912 11.2923 12.7008 12.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4284 0.6991 ( 3334 PWs) bands (ev): -47.5308 -47.5308 -22.2944 -22.2944 -19.6073 -19.5997 -19.4461 -19.4359 -19.3926 -19.3908 -17.6668 -17.6660 -7.6259 -7.6257 -4.9485 -4.9461 -4.4376 -4.4341 -3.9816 -3.9799 -0.4522 -0.4501 0.7225 0.7234 2.0525 2.0527 4.7413 4.7449 10.9983 11.0016 12.0661 12.0680 12.2944 12.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4284 0.8785 ( 3345 PWs) bands (ev): -47.5310 -47.5310 -22.2995 -22.2994 -19.6024 -19.5947 -19.4405 -19.4312 -19.3935 -19.3898 -17.6804 -17.6794 -7.6560 -7.6558 -4.8935 -4.8908 -4.4461 -4.4416 -3.9590 -3.9566 -0.3743 -0.3715 0.7298 0.7331 2.0394 2.0427 4.8215 4.8249 10.7507 10.7536 11.5667 11.5683 12.6779 12.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4284 1.0578 ( 3336 PWs) bands (ev): -47.5314 -47.5314 -22.3096 -22.3094 -19.5942 -19.5864 -19.4293 -19.4233 -19.3933 -19.3883 -17.7059 -17.7051 -7.7751 -7.7748 -4.7241 -4.7211 -4.4178 -4.4130 -3.9669 -3.9647 -0.1516 -0.1484 0.8362 0.8416 1.9978 2.0038 5.0215 5.0239 10.3636 10.3651 10.7050 10.7062 12.8169 12.8225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4284-0.1976 ( 3320 PWs) bands (ev): -47.5318 -47.5318 -22.3148 -22.3146 -19.5972 -19.5894 -19.4321 -19.4255 -19.3905 -19.3878 -17.7083 -17.7076 -7.9172 -7.9168 -4.5573 -4.5560 -4.2906 -4.2883 -4.0574 -4.0561 0.0911 0.0929 1.0092 1.0146 1.9316 1.9381 5.2438 5.2448 9.6450 9.6456 10.4998 10.5010 12.1775 12.1807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4284-0.0182 ( 3319 PWs) bands (ev): -47.5320 -47.5320 -22.3144 -22.3143 -19.6019 -19.5994 -19.4362 -19.4338 -19.3886 -19.3883 -17.6975 -17.6973 -7.9949 -7.9948 -4.4480 -4.4478 -4.2007 -4.2007 -4.1628 -4.1626 0.1932 0.1932 1.1650 1.1670 1.8706 1.8730 5.3468 5.3469 9.2675 9.2676 10.6838 10.6841 11.5362 11.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4284 0.1611 ( 3330 PWs) bands (ev): -47.5318 -47.5318 -22.3124 -22.3123 -19.5992 -19.5948 -19.4343 -19.4304 -19.3907 -19.3883 -17.7003 -17.7000 -7.9594 -7.9591 -4.4749 -4.4738 -4.3077 -4.3062 -4.1080 -4.1074 0.1075 0.1089 1.1308 1.1344 1.8991 1.9032 5.2452 5.2457 9.5276 9.5281 10.7138 10.7147 11.8315 11.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4284 0.3405 ( 3325 PWs) bands (ev): -47.5314 -47.5314 -22.3078 -22.3076 -19.5944 -19.5881 -19.4297 -19.4249 -19.3932 -19.3885 -17.7033 -17.7026 -7.8345 -7.8341 -4.6312 -4.6276 -4.4463 -4.4412 -4.0101 -4.0080 -0.1197 -0.1170 0.9690 0.9740 1.9755 1.9810 5.0183 5.0203 10.2732 10.2739 10.7698 10.7712 12.6267 12.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4561-0.3530 ( 3334 PWs) bands (ev): -47.5308 -47.5308 -22.2950 -22.2949 -19.6024 -19.5972 -19.4394 -19.4335 -19.3957 -19.3939 -17.6718 -17.6713 -7.6540 -7.6537 -4.8886 -4.8862 -4.4756 -4.4733 -3.9693 -3.9662 -0.4572 -0.4556 0.7991 0.8007 2.0185 2.0191 4.7104 4.7126 10.7659 10.7679 12.0435 12.0454 12.5120 12.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4561-0.1736 ( 3342 PWs) bands (ev): -47.5310 -47.5310 -22.3003 -22.3002 -19.6029 -19.5958 -19.4394 -19.4325 -19.3968 -19.3928 -17.6753 -17.6745 -7.6170 -7.6169 -4.9130 -4.9107 -4.4422 -4.4391 -3.9387 -3.9358 -0.4183 -0.4161 0.6750 0.6781 2.0213 2.0253 4.8044 4.8066 10.3721 10.3749 12.2927 12.2958 12.5929 12.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4561 0.0057 ( 3339 PWs) bands (ev): -47.5314 -47.5314 -22.3095 -22.3092 -19.5953 -19.5858 -19.4288 -19.4222 -19.3975 -19.3909 -17.7076 -17.7068 -7.6918 -7.6915 -4.8203 -4.8179 -4.3833 -4.3795 -3.9203 -3.9163 -0.2092 -0.2046 0.6666 0.6736 2.0137 2.0215 5.0220 5.0238 10.0194 10.0221 11.4360 11.4374 12.6724 12.6760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4561 0.1851 ( 3332 PWs) bands (ev): -47.5318 -47.5318 -22.3130 -22.3127 -19.5954 -19.5826 -19.4292 -19.4184 -19.3941 -19.3901 -17.7279 -17.7270 -7.8392 -7.8388 -4.6640 -4.6617 -4.2742 -4.2715 -3.9862 -3.9824 0.0691 0.0729 0.7860 0.7938 1.9972 2.0071 5.2638 5.2647 9.8687 9.8702 10.4940 10.4952 12.3154 12.3184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4561-1.0703 ( 3329 PWs) bands (ev): -47.5320 -47.5320 -22.3075 -22.3073 -19.6039 -19.5931 -19.4390 -19.4283 -19.3920 -19.3913 -17.7177 -17.7170 -7.9676 -7.9673 -4.5066 -4.5046 -4.2182 -4.2181 -4.0954 -4.0929 0.2114 0.2114 1.0284 1.0354 1.9524 1.9616 5.3911 5.3911 9.8381 9.8395 10.1478 10.1507 11.8121 11.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4561-0.8910 ( 3317 PWs) bands (ev): -47.5317 -47.5317 -22.3006 -22.3005 -19.6040 -19.6009 -19.4389 -19.4359 -19.3951 -19.3917 -17.7057 -17.7055 -7.9985 -7.9982 -4.4123 -4.4113 -4.3286 -4.3264 -4.1360 -4.1336 0.1476 0.1492 1.2218 1.2247 1.9032 1.9063 5.2942 5.2947 9.9395 9.9397 10.6259 10.6272 11.4072 11.4086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4561-0.7116 ( 3327 PWs) bands (ev): -47.5313 -47.5313 -22.2975 -22.2973 -19.5979 -19.5934 -19.4328 -19.4295 -19.3984 -19.3924 -17.7050 -17.7048 -7.9173 -7.9167 -4.5390 -4.5366 -4.4318 -4.4300 -4.0791 -4.0757 -0.0538 -0.0514 1.1608 1.1649 1.9376 1.9418 5.0349 5.0360 10.5292 10.5298 10.8675 10.8697 12.0312 12.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4561-0.5323 ( 3341 PWs) bands (ev): -47.5309 -47.5309 -22.2957 -22.2954 -19.5963 -19.5918 -19.4317 -19.4276 -19.3981 -19.3925 -17.6934 -17.6930 -7.7758 -7.7753 -4.7487 -4.7463 -4.4819 -4.4794 -4.0026 -3.9986 -0.3057 -0.3030 0.9800 0.9845 1.9916 1.9958 4.7954 4.7972 10.9076 10.9096 11.3435 11.3443 12.4473 12.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3298-0.2283 ( 3337 PWs) bands (ev): -47.5310 -47.5310 -22.3066 -22.3065 -19.5984 -19.5915 -19.4326 -19.4283 -19.3981 -19.3940 -17.6721 -17.6717 -7.6207 -7.6205 -4.8896 -4.8865 -4.4521 -4.4513 -3.9376 -3.9332 -0.4146 -0.4140 0.7162 0.7180 1.9604 1.9642 4.7354 4.7365 10.0706 10.0732 12.5571 12.5607 12.8756 12.8776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3298-0.0489 ( 3339 PWs) bands (ev): -47.5315 -47.5315 -22.3168 -22.3166 -19.5932 -19.5839 -19.4247 -19.4194 -19.3994 -19.3922 -17.6991 -17.6983 -7.6244 -7.6243 -4.8983 -4.8953 -4.3489 -4.3470 -3.8896 -3.8848 -0.2518 -0.2475 0.5751 0.5818 1.9661 1.9742 4.9689 4.9694 9.6411 9.6443 12.3595 12.3633 12.6419 12.6438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3298 0.1304 ( 3346 PWs) bands (ev): -47.5319 -47.5319 -22.3211 -22.3207 -19.5897 -19.5763 -19.4203 -19.4102 -19.3957 -19.3908 -17.7347 -17.7339 -7.7277 -7.7274 -4.8071 -4.8039 -4.2361 -4.2343 -3.9071 -3.9019 0.0111 0.0169 0.5689 0.5778 1.9868 1.9976 5.2240 5.2243 9.4526 9.4552 11.4016 11.4033 12.1890 12.1924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3298 0.3097 ( 3350 PWs) bands (ev): -47.5320 -47.5320 -22.3130 -22.3127 -19.5973 -19.5814 -19.4320 -19.4163 -19.3929 -19.3920 -17.7376 -17.7367 -7.8683 -7.8678 -4.6383 -4.6352 -4.2015 -4.2014 -4.0051 -4.0006 0.1870 0.1870 0.7485 0.7562 2.0047 2.0164 5.3736 5.3736 9.5967 9.5982 10.6643 10.6657 11.8512 11.8522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3298-0.9456 ( 3318 PWs) bands (ev): -47.5317 -47.5317 -22.2995 -22.2992 -19.6046 -19.5944 -19.4398 -19.4299 -19.3971 -19.3931 -17.7178 -17.7171 -7.9541 -7.9537 -4.4824 -4.4801 -4.3164 -4.3132 -4.0899 -4.0855 0.1347 0.1373 1.0532 1.0610 1.9717 1.9812 5.3068 5.3073 10.1608 10.1616 10.4894 10.4905 11.7160 11.7184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3298-0.7663 ( 3334 PWs) bands (ev): -47.5313 -47.5313 -22.2923 -22.2921 -19.5999 -19.5956 -19.4346 -19.4313 -19.4015 -19.3946 -17.7072 -17.7071 -7.9359 -7.9352 -4.5409 -4.5377 -4.4070 -4.4061 -4.0924 -4.0882 -0.0296 -0.0271 1.2070 1.2103 1.9236 1.9263 5.0432 5.0444 10.7579 10.7594 11.0179 11.0190 11.8092 11.8121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3298-0.5870 ( 3344 PWs) bands (ev): -47.5309 -47.5309 -22.2936 -22.2933 -19.5945 -19.5889 -19.4267 -19.4246 -19.4017 -19.3944 -17.7003 -17.7002 -7.8322 -7.8316 -4.7313 -4.7276 -4.4431 -4.4422 -4.0318 -4.0267 -0.2398 -0.2372 1.1127 1.1162 1.9381 1.9407 4.7629 4.7644 10.9524 10.9556 11.5404 11.5421 12.1250 12.1275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3298-0.4076 ( 3342 PWs) bands (ev): -47.5308 -47.5308 -22.2986 -22.2984 -19.5958 -19.5902 -19.4292 -19.4263 -19.3980 -19.3947 -17.6808 -17.6807 -7.7060 -7.7056 -4.8344 -4.8307 -4.4880 -4.4871 -3.9789 -3.9736 -0.4065 -0.4047 0.9216 0.9240 1.9574 1.9582 4.6430 4.6445 10.6041 10.6056 12.1149 12.1155 12.4835 12.4858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2034-0.1036 ( 3340 PWs) bands (ev): -47.5316 -47.5316 -22.3273 -22.3271 -19.5894 -19.5818 -19.4197 -19.4164 -19.3982 -19.3910 -17.6853 -17.6847 -7.6173 -7.6172 -4.9039 -4.9003 -4.3318 -4.3310 -3.9067 -3.9011 -0.2436 -0.2414 0.6100 0.6144 1.8852 1.8922 4.8851 4.8862 9.3554 9.3585 12.6172 12.6251 13.1169 13.1211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2034 0.0757 ( 3351 PWs) bands (ev): -47.5320 -47.5320 -22.3342 -22.3340 -19.5833 -19.5737 -19.4096 -19.4060 -19.3959 -19.3896 -17.7247 -17.7242 -7.6426 -7.6424 -4.9291 -4.9256 -4.1892 -4.1884 -3.8600 -3.8546 -0.0331 -0.0280 0.4696 0.4774 1.9099 1.9199 5.1461 5.1467 9.1353 9.1385 11.8671 11.8698 12.6542 12.6573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2034 0.2551 ( 3358 PWs) bands (ev): -47.5321 -47.5321 -22.3275 -22.3272 -19.5865 -19.5724 -19.4171 -19.4047 -19.3916 -19.3895 -17.7457 -17.7450 -7.7412 -7.7408 -4.8203 -4.8171 -4.1591 -4.1590 -3.9011 -3.8960 0.1329 0.1329 0.5122 0.5188 1.9693 1.9806 5.3064 5.3065 9.2732 9.2757 11.0883 11.0897 12.2400 12.2430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2034 0.4344 ( 3341 PWs) bands (ev): -47.5318 -47.5318 -22.3097 -22.3094 -19.5973 -19.5836 -19.4314 -19.4191 -19.3959 -19.3916 -17.7295 -17.7285 -7.8458 -7.8454 -4.6426 -4.6399 -4.2799 -4.2773 -3.9962 -3.9916 0.0748 0.0790 0.7864 0.7949 2.0083 2.0191 5.2751 5.2756 9.8085 9.8102 10.7735 10.7748 12.0305 12.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2034-0.8210 ( 3333 PWs) bands (ev): -47.5313 -47.5313 -22.2954 -22.2952 -19.5997 -19.5931 -19.4342 -19.4291 -19.4006 -19.3937 -17.7085 -17.7081 -7.8844 -7.8839 -4.5605 -4.5590 -4.4434 -4.4401 -4.0525 -4.0482 -0.0773 -0.0741 1.0576 1.0642 1.9750 1.9823 5.0475 5.0487 10.5916 10.5934 10.9705 10.9717 12.0494 12.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2034-0.6416 ( 3347 PWs) bands (ev): -47.5309 -47.5309 -22.2945 -22.2942 -19.5937 -19.5879 -19.4256 -19.4238 -19.4010 -19.3939 -17.7010 -17.7009 -7.8405 -7.8399 -4.7299 -4.7262 -4.4381 -4.4375 -4.0369 -4.0319 -0.2311 -0.2287 1.1360 1.1387 1.9313 1.9328 4.7590 4.7605 10.9642 10.9676 11.4281 11.4292 12.1981 12.2006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2034-0.4623 ( 3346 PWs) bands (ev): -47.5308 -47.5308 -22.3031 -22.3028 -19.5904 -19.5839 -19.4209 -19.4192 -19.3976 -19.3924 -17.6886 -17.6885 -7.7517 -7.7513 -4.8053 -4.8005 -4.4850 -4.4845 -3.9959 -3.9896 -0.3504 -0.3484 1.0286 1.0308 1.9149 1.9154 4.5959 4.5976 10.5178 10.5188 11.9461 11.9472 12.5478 12.5511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2034-0.2829 ( 3342 PWs) bands (ev): -47.5311 -47.5311 -22.3149 -22.3146 -19.5918 -19.5851 -19.4238 -19.4206 -19.3969 -19.3923 -17.6728 -17.6725 -7.6654 -7.6653 -4.8211 -4.8168 -4.4812 -4.4802 -3.9618 -3.9554 -0.3678 -0.3670 0.8322 0.8335 1.8950 1.8978 4.6551 4.6567 9.8636 9.8658 12.4452 12.4485 13.1219 13.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0770 0.0211 ( 3351 PWs) bands (ev): -47.5320 -47.5320 -22.3448 -22.3446 -19.5800 -19.5751 -19.4087 -19.4059 -19.3933 -19.3868 -17.7039 -17.7034 -7.6451 -7.6450 -4.9333 -4.9299 -4.1641 -4.1629 -3.8914 -3.8862 -0.0424 -0.0401 0.5452 0.5497 1.8259 1.8333 5.0771 5.0782 8.8910 8.8939 11.9148 11.9181 13.1339 13.1360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0770 0.2004 ( 3350 PWs) bands (ev): -47.5322 -47.5322 -22.3424 -22.3422 -19.5773 -19.5700 -19.4045 -19.3998 -19.3892 -19.3868 -17.7371 -17.7370 -7.6590 -7.6589 -4.9532 -4.9502 -4.1147 -4.1147 -3.8467 -3.8421 0.0792 0.0792 0.4437 0.4486 1.8877 1.8967 5.2316 5.2316 9.0226 9.0254 11.1929 11.1941 12.9012 12.9038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0770 0.3798 ( 3346 PWs) bands (ev): -47.5319 -47.5319 -22.3251 -22.3248 -19.5867 -19.5753 -19.4170 -19.4099 -19.3928 -19.3879 -17.7340 -17.7332 -7.7238 -7.7235 -4.8375 -4.8350 -4.2293 -4.2270 -3.8963 -3.8924 0.0141 0.0188 0.5824 0.5898 1.9747 1.9838 5.2158 5.2170 9.5608 9.5633 10.8202 10.8213 12.7020 12.7058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0770 0.5591 ( 3338 PWs) bands (ev): -47.5314 -47.5314 -22.3049 -22.3047 -19.5964 -19.5881 -19.4309 -19.4248 -19.3965 -19.3905 -17.7082 -17.7074 -7.7846 -7.7842 -4.6959 -4.6932 -4.4255 -4.4209 -3.9757 -3.9725 -0.1509 -0.1471 0.8421 0.8487 2.0092 2.0166 5.0358 5.0377 10.3785 10.3805 10.8509 10.8517 12.6045 12.6092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0770-0.6963 ( 3339 PWs) bands (ev): -47.5309 -47.5309 -22.2978 -22.2976 -19.5941 -19.5895 -19.4294 -19.4254 -19.3965 -19.3913 -17.6951 -17.6947 -7.7966 -7.7961 -4.7372 -4.7345 -4.4788 -4.4765 -4.0140 -4.0103 -0.2859 -0.2835 1.0321 1.0359 1.9786 1.9822 4.7860 4.7879 10.9541 10.9559 11.1516 11.1520 12.5251 12.5285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0770-0.5169 ( 3345 PWs) bands (ev): -47.5308 -47.5308 -22.3057 -22.3055 -19.5879 -19.5825 -19.4195 -19.4181 -19.3937 -19.3892 -17.6905 -17.6904 -7.7666 -7.7663 -4.7967 -4.7925 -4.4852 -4.4846 -4.0100 -4.0046 -0.3478 -0.3462 1.0633 1.0651 1.9323 1.9325 4.6134 4.6148 10.5298 10.5303 11.6216 11.6230 12.7227 12.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0770-0.3376 ( 3355 PWs) bands (ev): -47.5311 -47.5311 -22.3201 -22.3199 -19.5863 -19.5811 -19.4178 -19.4157 -19.3929 -19.3885 -17.6769 -17.6767 -7.7235 -7.7234 -4.7321 -4.7267 -4.5233 -4.5220 -3.9981 -3.9912 -0.3286 -0.3275 0.9635 0.9648 1.8777 1.8790 4.6296 4.6311 9.7746 9.7760 12.0759 12.0780 13.2687 13.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0770-0.1583 ( 3348 PWs) bands (ev): -47.5316 -47.5316 -22.3347 -22.3346 -19.5862 -19.5808 -19.4181 -19.4146 -19.3938 -19.3881 -17.6742 -17.6737 -7.6786 -7.6785 -4.8001 -4.7964 -4.3691 -4.3663 -3.9627 -3.9559 -0.2134 -0.2128 0.7658 0.7679 1.8289 1.8334 4.8278 4.8295 9.1680 9.1706 12.3365 12.3411 13.5385 13.5441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0740-0.2186 ( 3334 PWs) bands (ev): -47.5321 -47.5321 -22.3428 -22.3428 -19.5716 -19.5716 -19.4017 -19.4017 -19.3829 -19.3829 -17.7440 -17.7440 -7.6867 -7.6867 -4.9577 -4.9577 -4.1266 -4.1266 -3.8396 -3.8396 0.0868 0.0868 0.5215 0.5215 1.9141 1.9141 5.2641 5.2641 9.4543 9.4543 10.1957 10.1957 13.2501 13.2501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0740-0.0393 ( 3345 PWs) bands (ev): -47.5319 -47.5319 -22.3359 -22.3358 -19.5803 -19.5745 -19.4124 -19.4083 -19.3871 -19.3824 -17.7247 -17.7239 -7.7116 -7.7115 -4.8935 -4.8922 -4.2058 -4.2036 -3.8864 -3.8851 0.0068 0.0092 0.6234 0.6258 1.9222 1.9231 5.1733 5.1752 9.4698 9.4715 10.5802 10.5815 13.2222 13.2260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0740 0.1400 ( 3340 PWs) bands (ev): -47.5315 -47.5315 -22.3221 -22.3221 -19.5889 -19.5829 -19.4251 -19.4191 -19.3880 -19.3846 -17.6946 -17.6938 -7.7563 -7.7560 -4.7587 -4.7557 -4.3990 -4.3951 -3.9678 -3.9654 -0.1625 -0.1608 0.8470 0.8489 1.9439 1.9453 4.9587 4.9613 9.7211 9.7229 11.2492 11.2510 13.1713 13.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0740 0.3194 ( 3342 PWs) bands (ev): -47.5310 -47.5310 -22.3127 -22.3127 -19.5871 -19.5836 -19.4241 -19.4193 -19.3866 -19.3850 -17.6879 -17.6875 -7.7807 -7.7805 -4.7294 -4.7261 -4.5059 -4.5016 -4.0218 -4.0193 -0.3068 -0.3060 1.0370 1.0379 1.9703 1.9713 4.7498 4.7516 10.2209 10.2223 11.3711 11.3725 13.1898 13.1917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0740-0.9360 ( 3340 PWs) bands (ev): -47.5308 -47.5308 -22.3101 -22.3101 -19.5827 -19.5827 -19.4182 -19.4182 -19.3844 -19.3844 -17.6919 -17.6919 -7.7852 -7.7852 -4.7830 -4.7830 -4.4865 -4.4865 -4.0354 -4.0354 -0.3595 -0.3595 1.1058 1.1058 1.9834 1.9834 4.6663 4.6663 10.7094 10.7094 11.0123 11.0123 12.9537 12.9537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0524-0.0940 ( 3340 PWs) bands (ev): -47.5319 -47.5319 -22.3352 -22.3351 -19.5792 -19.5729 -19.4094 -19.4057 -19.3892 -19.3832 -17.7323 -17.7316 -7.6765 -7.6763 -4.9364 -4.9348 -4.2007 -4.1985 -3.8580 -3.8558 0.0001 0.0034 0.5438 0.5479 1.9365 1.9409 5.1807 5.1825 9.5408 9.5430 10.5889 10.5900 13.2170 13.2196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0524 0.0854 ( 3333 PWs) bands (ev): -47.5315 -47.5315 -22.3233 -22.3233 -19.5889 -19.5812 -19.4243 -19.4168 -19.3905 -19.3853 -17.6980 -17.6971 -7.6635 -7.6633 -4.9001 -4.8973 -4.3459 -4.3423 -3.9126 -3.9096 -0.1917 -0.1892 0.6585 0.6609 1.9546 1.9574 4.9586 4.9615 9.7475 9.7502 11.4513 11.4538 13.2964 13.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0524 0.2647 ( 3340 PWs) bands (ev): -47.5310 -47.5310 -22.3117 -22.3117 -19.5928 -19.5860 -19.4303 -19.4222 -19.3896 -19.3864 -17.6798 -17.6791 -7.7004 -7.7002 -4.8299 -4.8261 -4.4793 -4.4749 -3.9775 -3.9737 -0.3427 -0.3415 0.8616 0.8619 1.9776 1.9787 4.7478 4.7508 10.1849 10.1871 11.7858 11.7889 13.2608 13.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0524 0.4441 ( 3351 PWs) bands (ev): -47.5308 -47.5308 -22.3072 -22.3071 -19.5879 -19.5837 -19.4242 -19.4192 -19.3881 -19.3859 -17.6881 -17.6877 -7.7602 -7.7600 -4.8004 -4.7977 -4.5001 -4.4969 -4.0142 -4.0110 -0.3701 -0.3691 1.0414 1.0425 1.9837 1.9842 4.6667 4.6686 10.7007 10.7018 11.2381 11.2398 12.9246 12.9271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0524-0.8113 ( 3337 PWs) bands (ev): -47.5310 -47.5310 -22.3080 -22.3078 -19.5866 -19.5843 -19.4214 -19.4211 -19.3888 -19.3863 -17.6946 -17.6946 -7.8253 -7.8249 -4.7124 -4.7116 -4.4710 -4.4707 -4.0479 -4.0466 -0.2744 -0.2732 1.1269 1.1280 1.9630 1.9637 4.7633 4.7638 10.4543 10.4551 11.1523 11.1535 13.0383 13.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0524-0.6320 ( 3334 PWs) bands (ev): -47.5314 -47.5314 -22.3137 -22.3136 -19.5914 -19.5875 -19.4273 -19.4242 -19.3897 -19.3868 -17.6957 -17.6952 -7.8616 -7.8612 -4.5772 -4.5729 -4.4602 -4.4550 -4.0448 -4.0437 -0.1126 -0.1110 1.0604 1.0633 1.9372 1.9402 4.9862 4.9877 9.8579 9.8588 11.0702 11.0716 12.5855 12.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0524-0.4526 ( 3333 PWs) bands (ev): -47.5319 -47.5319 -22.3253 -22.3252 -19.5900 -19.5816 -19.4240 -19.4178 -19.3880 -19.3850 -17.7139 -17.7131 -7.8325 -7.8322 -4.7026 -4.7014 -4.2527 -4.2505 -3.9820 -3.9812 0.0485 0.0505 0.8369 0.8414 1.9325 1.9376 5.2075 5.2089 9.5288 9.5298 10.5035 10.5049 12.6906 12.6957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0524-0.2733 ( 3334 PWs) bands (ev): -47.5321 -47.5321 -22.3360 -22.3359 -19.5805 -19.5722 -19.4115 -19.4057 -19.3860 -19.3830 -17.7389 -17.7383 -7.7495 -7.7492 -4.8605 -4.8599 -4.1449 -4.1449 -3.8925 -3.8913 0.1118 0.1118 0.6056 0.6092 1.9326 1.9379 5.2879 5.2879 9.5181 9.5182 10.1442 10.1454 12.9719 12.9760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1787 0.0307 ( 3341 PWs) bands (ev): -47.5315 -47.5315 -22.3166 -22.3164 -19.5921 -19.5831 -19.4260 -19.4193 -19.3948 -19.3886 -17.7040 -17.7030 -7.6500 -7.6499 -4.8986 -4.8960 -4.3520 -4.3483 -3.8992 -3.8957 -0.2128 -0.2088 0.6084 0.6138 1.9885 1.9947 4.9922 4.9947 9.8885 9.8915 11.4751 11.4770 12.9778 12.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1787 0.2101 ( 3335 PWs) bands (ev): -47.5310 -47.5310 -22.3056 -22.3055 -19.5996 -19.5916 -19.4367 -19.4284 -19.3940 -19.3902 -17.6751 -17.6743 -7.6320 -7.6318 -4.9114 -4.9084 -4.4396 -4.4361 -3.9496 -3.9462 -0.3876 -0.3858 0.7115 0.7132 1.9997 2.0026 4.7754 4.7782 10.2766 10.2794 12.2294 12.2344 12.7683 12.7708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1787 0.3894 ( 3342 PWs) bands (ev): -47.5308 -47.5308 -22.3001 -22.3000 -19.5967 -19.5908 -19.4338 -19.4268 -19.3932 -19.3907 -17.6786 -17.6780 -7.6986 -7.6983 -4.8536 -4.8505 -4.4897 -4.4867 -3.9838 -3.9799 -0.4119 -0.4102 0.8948 0.8965 1.9981 1.9988 4.6844 4.6871 10.7384 10.7404 11.7278 11.7293 12.6929 12.6951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1787 0.5687 ( 3337 PWs) bands (ev): -47.5309 -47.5309 -22.3003 -22.3000 -19.5919 -19.5876 -19.4271 -19.4235 -19.3947 -19.3900 -17.6961 -17.6958 -7.8128 -7.8123 -4.7283 -4.7258 -4.4744 -4.4723 -4.0254 -4.0220 -0.2730 -0.2710 1.0761 1.0792 1.9689 1.9716 4.7783 4.7800 10.8916 10.8920 11.0674 11.0695 12.6168 12.6202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1787-0.6866 ( 3317 PWs) bands (ev): -47.5313 -47.5313 -22.3029 -22.3026 -19.5951 -19.5921 -19.4304 -19.4285 -19.3949 -19.3903 -17.7007 -17.7007 -7.9189 -7.9184 -4.5304 -4.5288 -4.4334 -4.4331 -4.0885 -4.0863 -0.0621 -0.0602 1.1834 1.1852 1.9247 1.9257 5.0180 5.0188 10.1948 10.1949 11.0018 11.0043 12.0600 12.0630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1787-0.5073 ( 3325 PWs) bands (ev): -47.5318 -47.5318 -22.3095 -22.3093 -19.6003 -19.5936 -19.4353 -19.4293 -19.3922 -19.3893 -17.7065 -17.7060 -7.9521 -7.9518 -4.4951 -4.4936 -4.3069 -4.3046 -4.0910 -4.0894 0.1127 0.1144 1.0924 1.0976 1.9241 1.9303 5.2624 5.2631 9.7270 9.7274 10.5283 10.5294 11.8997 11.9018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1787-0.3280 ( 3334 PWs) bands (ev): -47.5320 -47.5320 -22.3194 -22.3192 -19.5950 -19.5827 -19.4295 -19.4183 -19.3895 -19.3878 -17.7264 -17.7255 -7.8840 -7.8836 -4.6448 -4.6434 -4.1883 -4.1882 -4.0143 -4.0121 0.1709 0.1709 0.8345 0.8409 1.9608 1.9696 5.3474 5.3474 9.6919 9.6928 10.0898 10.0924 12.3542 12.3577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1787-0.1486 ( 3339 PWs) bands (ev): -47.5319 -47.5319 -22.3236 -22.3234 -19.5877 -19.5766 -19.4193 -19.4118 -19.3916 -19.3871 -17.7323 -17.7314 -7.7547 -7.7543 -4.8024 -4.8004 -4.2391 -4.2366 -3.9155 -3.9124 0.0287 0.0327 0.6421 0.6489 1.9783 1.9866 5.2258 5.2271 9.7155 9.7175 10.5150 10.5160 12.7451 12.7493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3051 0.1554 ( 3336 PWs) bands (ev): -47.5310 -47.5310 -22.2978 -22.2977 -19.6037 -19.5974 -19.4399 -19.4341 -19.3979 -19.3937 -17.6764 -17.6757 -7.6212 -7.6210 -4.8986 -4.8966 -4.4509 -4.4478 -3.9371 -3.9341 -0.4277 -0.4252 0.6791 0.6829 2.0308 2.0352 4.8174 4.8191 10.4248 10.4273 12.2374 12.2395 12.5617 12.5635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3051 0.3347 ( 3349 PWs) bands (ev): -47.5308 -47.5308 -22.2929 -22.2928 -19.6046 -19.6004 -19.4415 -19.4367 -19.3967 -19.3953 -17.6690 -17.6686 -7.6352 -7.6351 -4.9008 -4.8989 -4.4720 -4.4702 -3.9627 -3.9601 -0.4800 -0.4787 0.7616 0.7629 2.0291 2.0296 4.7246 4.7264 10.7727 10.7745 12.1324 12.1352 12.4842 12.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3051 0.5141 ( 3343 PWs) bands (ev): -47.5309 -47.5309 -22.2940 -22.2938 -19.5983 -19.5940 -19.4338 -19.4299 -19.3992 -19.3936 -17.6912 -17.6908 -7.7515 -7.7511 -4.7632 -4.7612 -4.4836 -4.4809 -3.9910 -3.9869 -0.3307 -0.3277 0.9239 0.9288 2.0059 2.0106 4.8059 4.8076 10.8375 10.8393 11.5529 11.5544 12.3830 12.3859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3051 0.6934 ( 3330 PWs) bands (ev): -47.5313 -47.5313 -22.2960 -22.2957 -19.5990 -19.5934 -19.4337 -19.4295 -19.3997 -19.3932 -17.7069 -17.7066 -7.9044 -7.9039 -4.5466 -4.5444 -4.4382 -4.4355 -4.0674 -4.0635 -0.0616 -0.0589 1.1169 1.1224 1.9546 1.9605 5.0418 5.0430 10.6690 10.6709 10.8097 10.8114 12.1041 12.1074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3051-0.5620 ( 3317 PWs) bands (ev): -47.5317 -47.5317 -22.2977 -22.2975 -19.6049 -19.6030 -19.4398 -19.4378 -19.3963 -19.3927 -17.7066 -17.7066 -8.0082 -8.0078 -4.3965 -4.3963 -4.3335 -4.3312 -4.1434 -4.1406 0.1578 0.1594 1.2501 1.2516 1.9005 1.9011 5.3055 5.3060 10.0673 10.0676 10.6360 10.6375 11.2771 11.2787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3051-0.3826 ( 3323 PWs) bands (ev): -47.5319 -47.5319 -22.3026 -22.3024 -19.6071 -19.5983 -19.4420 -19.4330 -19.3930 -19.3927 -17.7142 -17.7135 -8.0000 -7.9998 -4.4529 -4.4509 -4.2304 -4.2303 -4.1271 -4.1246 0.2279 0.2279 1.1223 1.1289 1.9368 1.9452 5.4096 5.4096 9.9116 9.9127 10.2156 10.2180 11.5189 11.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3051-0.2033 ( 3333 PWs) bands (ev): -47.5318 -47.5318 -22.3078 -22.3075 -19.5990 -19.5865 -19.4337 -19.4222 -19.3954 -19.3914 -17.7248 -17.7240 -7.8816 -7.8812 -4.5959 -4.5934 -4.2906 -4.2878 -4.0239 -4.0198 0.0924 0.0958 0.8724 0.8805 1.9970 2.0072 5.2812 5.2819 9.9549 9.9561 10.4997 10.5009 12.0941 12.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3051-0.0239 ( 3337 PWs) bands (ev): -47.5314 -47.5314 -22.3058 -22.3055 -19.5968 -19.5873 -19.4304 -19.4236 -19.3988 -19.3919 -17.7090 -17.7082 -7.7229 -7.7225 -4.7685 -4.7662 -4.4011 -4.3973 -3.9395 -3.9352 -0.1968 -0.1921 0.7167 0.7242 2.0219 2.0302 5.0348 5.0362 10.0927 10.0952 11.4271 11.4284 12.4799 12.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5794-0.7174 ( 3354 PWs) bands (ev): -47.5308 -47.5308 -22.2899 -22.2899 -19.6064 -19.6064 -19.4427 -19.4427 -19.3974 -19.3974 -17.6650 -17.6650 -7.6085 -7.6085 -4.9144 -4.9144 -4.4707 -4.4707 -3.9505 -3.9505 -0.5160 -0.5160 0.7110 0.7110 2.0463 2.0463 4.7489 4.7489 10.7746 10.7746 12.1483 12.1483 12.5679 12.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5794-0.5380 ( 3332 PWs) bands (ev): -47.5310 -47.5310 -22.2930 -22.2928 -19.6028 -19.5987 -19.4384 -19.4351 -19.4001 -19.3949 -17.6830 -17.6825 -7.6728 -7.6726 -4.8255 -4.8252 -4.4783 -4.4752 -3.9548 -3.9511 -0.4074 -0.4043 0.7664 0.7715 2.0377 2.0428 4.8310 4.8316 10.6084 10.6100 12.0745 12.0777 12.3362 12.3392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5794-0.3587 ( 3325 PWs) bands (ev): -47.5313 -47.5313 -22.2972 -22.2969 -19.5997 -19.5914 -19.4339 -19.4274 -19.4010 -19.3937 -17.7103 -17.7097 -7.8272 -7.8267 -4.6187 -4.6178 -4.4405 -4.4365 -4.0121 -4.0073 -0.1257 -0.1216 0.9164 0.9241 2.0111 2.0198 5.0527 5.0535 10.3617 10.3635 11.3255 11.3273 11.9887 11.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5794-0.1793 ( 3314 PWs) bands (ev): -47.5317 -47.5317 -22.2969 -22.2967 -19.6061 -19.5979 -19.4412 -19.4332 -19.3975 -19.3935 -17.7143 -17.7138 -7.9806 -7.9802 -4.4421 -4.4401 -4.3252 -4.3220 -4.1141 -4.1098 0.1499 0.1521 1.1356 1.1426 1.9489 1.9573 5.3134 5.3140 10.2862 10.2869 10.4336 10.4347 11.5708 11.5740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5794-1.4347 ( 3312 PWs) bands (ev): -47.5319 -47.5319 -22.2954 -22.2954 -19.6088 -19.6088 -19.4428 -19.4428 -19.3944 -19.3944 -17.7090 -17.7090 -8.0437 -8.0437 -4.3811 -4.3811 -4.2475 -4.2475 -4.1671 -4.1671 0.2510 0.2510 1.2828 1.2828 1.8944 1.8944 5.4362 5.4362 10.0577 10.0577 10.4222 10.4222 10.9781 10.9781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9462 ev ! total energy = -182.56432306 Ry Harris-Foulkes estimate = -182.56432305 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.18951095 Ry hartree contribution = 70.65186609 Ry xc contribution = -35.36912505 Ry ewald contribution = -96.65755314 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NaNO2.save init_run : 292.34s CPU 338.23s WALL ( 1 calls) electrons : 277.48s CPU 282.55s WALL ( 1 calls) Called by init_run: wfcinit : 281.64s CPU 312.59s WALL ( 1 calls) potinit : 4.19s CPU 8.81s WALL ( 1 calls) Called by electrons: c_bands : 242.51s CPU 244.87s WALL ( 12 calls) sum_band : 33.79s CPU 34.58s WALL ( 12 calls) v_of_rho : 1.22s CPU 4.73s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 1.19s CPU 3.83s WALL ( 13 calls) newd : 1.30s CPU 2.89s WALL ( 13 calls) mix_rho : 0.38s CPU 1.20s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.65s WALL ( 4900 calls) cegterg : 236.78s CPU 238.66s WALL ( 2352 calls) Called by sum_band: sum_band:bec : 0.51s CPU 1.18s WALL ( 2352 calls) addusdens : 0.14s CPU 0.15s WALL ( 12 calls) Called by *egterg: h_psi : 406.20s CPU 436.07s WALL ( 9795 calls) s_psi : 4.26s CPU 5.25s WALL ( 9795 calls) g_psi : 0.18s CPU 0.27s WALL ( 7247 calls) cdiaghg : 50.88s CPU 50.29s WALL ( 9599 calls) cegterg:over : 15.20s CPU 13.27s WALL ( 7247 calls) cegterg:upda : 0.90s CPU 2.92s WALL ( 7247 calls) cegterg:last : 0.48s CPU 1.25s WALL ( 2352 calls) Called by h_psi: h_psi:vloc : 386.41s CPU 410.28s WALL ( 9795 calls) h_psi:vnl : 19.65s CPU 25.43s WALL ( 9795 calls) add_vuspsi : 2.06s CPU 4.04s WALL ( 9795 calls) General routines calbec : 21.35s CPU 24.20s WALL ( 12147 calls) fft : 2.43s CPU 5.63s WALL ( 387 calls) ffts : 1.70s CPU 1.70s WALL ( 100 calls) fftw : 409.68s CPU 430.46s WALL ( 986820 calls) interpolate : 2.14s CPU 2.15s WALL ( 100 calls) Parallel routines fft_scatter : 358.85s CPU 369.05s WALL ( 987307 calls) PWSCF : 9m56.87s CPU 11m30.48s WALL This run was terminated on: 16:15: 4 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=